2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid

C12H8N2O2S3 — CID 66355706

IUPAC2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2snc3ccccc23)sc1C(=O)O
InChIInChI=1S/C12H8N2O2S3/c1-6-9(10(15)16)17-12(13-6)18-11-7-4-2-3-5-8(7)14-19-11/h2-5H,1H3,(H,15,16)
InChIKeyQOZGUQXIVOVIKV-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.91
Rot. Bonds3

About 2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 66355706) has the molecular formula C12H8N2O2S3 and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID66355706
Molecular FormulaC12H8N2O2S3
Molecular Weight308.41 g/mol
Exact Mass307.97
IUPAC Name2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Sc2snc3ccccc23)sc1C(=O)O
InChIInChI=1S/C12H8N2O2S3/c1-6-9(10(15)16)17-12(13-6)18-11-7-4-2-3-5-8(7)14-19-11/h2-5H,1H3,(H,15,16)
InChIKeyQOZGUQXIVOVIKV-UHFFFAOYSA-N
XLogP3.91
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 66355067
2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 79728014
2-(3,6-dimethylpyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65417316
2-(3-bromo-4-cyano-2-fluorophenyl)sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 107535753
2-(2,1-benzothiazol-3-ylsulfanyl)butanoic acid
CID 105354875
2-[(3-bromo-5-methyl-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 105366570
2-[(2-chloro-3-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 112651713
2-[2-bromo-4-(trifluoromethyl)phenyl]sulfanyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 115511373
2-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 81054024
2-[(6-cyano-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 103470149
4-methylquinazoline-2-carboxylic acid
CID 84770673
4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 18593832

Frequently Asked Questions

What is the IUPAC name of 2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 66355706) is 2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(Sc2snc3ccccc23)sc1C(=O)O.
What is the InChIKey of 2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is QOZGUQXIVOVIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2S3/c1-6-9(10(15)16)17-12(13-6)18-11-7-4-2-3-5-8(7)14-19-11/h2-5H,1H3,(H,15,16).
What are the key properties of 2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 308.41 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1-benzothiazol-3-ylsulfanyl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 66355706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).