3-Isothiazolecarboxylic acid,5-nitro-

• CAS: 36778-15-1
• Catalog Number: ACM36778151
• Category: Other Products
• Molecular Weight: 0
• Molecular Formula: C₄H₂N₂O₄S
• Synonyms: 3-Isothiazolecarboxylic acid, 5-nitro-;5-nitroisothiazole-3-carboxylic acid

Custom Q&A

What is the molecular formula of 3-Isothiazolecarboxylic acid, 5-nitro?

The molecular formula is C4H2N2O4S.

What are some synonyms for 3-Isothiazolecarboxylic acid, 5-nitro?

Some synonyms include 5-nitroisothiazole-3-carboxylic acid and 5-Nitro-3-isothiazolecarboxylic acid.

When was 3-Isothiazolecarboxylic acid, 5-nitro created and modified on PubChem?

It was created on 2007-12-05 and modified on 2023-12-30.

What is the IUPAC name of 3-Isothiazolecarboxylic acid, 5-nitro?

The IUPAC name is 5-nitro-1,2-thiazole-3-carboxylic acid.

What is the InChI of 3-Isothiazolecarboxylic acid, 5-nitro?

The InChI is InChI=1S/C4H2N2O4S/c7-4(8)2-1-3(6(9)10)11-5-2/h1H,(H,7,8).

What is the InChIKey of 3-Isothiazolecarboxylic acid, 5-nitro?

The InChIKey is VYNSNKZEWKFVJN-UHFFFAOYSA-N.

What is the Canonical SMILES of 3-Isothiazolecarboxylic acid, 5-nitro?

The Canonical SMILES is C1=C(SN=C1C(=O)O)[N+](=O)[O-].

What is the molecular weight of 3-Isothiazolecarboxylic acid, 5-nitro?

The molecular weight is 174.14 g/mol.

How many hydrogen bond acceptor counts does 3-Isothiazolecarboxylic acid, 5-nitro have?

It has 6 hydrogen bond acceptor counts.

Is the compound canonicalized according to PubChem?

Yes, the compound is canonicalized according to PubChem.

Synthetic Use

Upstream Synthesis Route 1

• 36778-16-2

• 36778-15-1

Reference: [1]Hermane, Jekaterina; Eichner, Simone; Mancuso, Lena; Schröder, Benjamin; Sasse, Florenz; Zeilinger, Carsten; Kirschning, Andreas
[Organic and Biomolecular Chemistry, 2019, vol. 17, # 21, p. 5269 - 5278]
[2]Papillon, Julien P. N.; Nakajima, Katsumasa; Adair, Christopher D.; Hempel, Jonathan; Jouk, Andriana O.; Karki, Rajeshri G.; Mathieu, Simon; Möbitz, Henrik; Ntaganda, Rukundo; Smith, Troy; Visser, Michael; Hill, Susan E.; Hurtado, Felipe Kellermann; Chenail, Gregg; Bhang, Hyo-Eun C.; Bric, Anka; Xiang, Kay; Bushold, Geoffrey; Gilbert, Tamara; Vattay, Anthony; Dooley, Julie; Costa, Emily A.; Park, Isabel; Li, Ailing; Farley, David; Lounkine, Eugen; Yue, Q. Kimberley; Xie, Xiaoling; Zhu, Xiaoping; Kulathila, Raviraj; King, Daniel; Hu, Tiancen; Vulic, Katarina; Cantwell, John; Luu, Catherine; Jagani, Zainab
[Journal of Medicinal Chemistry, 2018, vol. 61, # 22, p. 10155 - 10172]
[3]Current Patent Assignee: SCHROEDINGER LLC - WO2021/134004, 2021, A1
Location in patent: Page/Page column 585-586
[4]Walsh,R.J.A.; Wooldridge,K.R.H.
[Journal of the Chemical Society. Perkin transactions I, 1972, p. 1247 - 1249]
[5]Current Patent Assignee: NOVARTIS AG; Novartis (w/o Sandoz) - WO2020/35779, 2020, A1
Location in patent: Page/Page column 27-28

Downstream Synthesis Route 1

• 36778-15-1

• 36778-14-0

Reference: [1]Walsh,R.J.A.; Wooldridge,K.R.H.
[Journal of the Chemical Society. Perkin transactions I, 1972, p. 1247 - 1249]

Downstream Synthesis Route 2

• 57478-19-0
• 36778-15-1

• 481687-38-1

Reference: [1]Patent: EP1275301,2003,A1

* For details of the synthesis route, please refer to the original source to ensure accuracy.