2-[1-benzothiophen-3-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid

C12H8N2O5S3 — CID 175328937

IUPAC2-[1-benzothiophen-3-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N(c2csc3ccccc23)S(=O)(=O)O)n1
InChIInChI=1S/C12H8N2O5S3/c15-11(16)8-5-21-12(13-8)14(22(17,18)19)9-6-20-10-4-2-1-3-7(9)10/h1-6H,(H,15,16)(H,17,18,19)
InChIKeyGOUSLVZPCABYJZ-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.00
Rot. Bonds4

About 2-[1-benzothiophen-3-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid

2-[1-benzothiophen-3-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 175328937) has the molecular formula C12H8N2O5S3 and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-[1-benzothiophen-3-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-benzothiophen-3-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID175328937
Molecular FormulaC12H8N2O5S3
Molecular Weight356.41 g/mol
Exact Mass355.96
IUPAC Name2-[1-benzothiophen-3-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N(c2csc3ccccc23)S(=O)(=O)O)n1
InChIInChI=1S/C12H8N2O5S3/c15-11(16)8-5-21-12(13-8)14(22(17,18)19)9-6-20-10-4-2-1-3-7(9)10/h1-6H,(H,15,16)(H,17,18,19)
InChIKeyGOUSLVZPCABYJZ-UHFFFAOYSA-N
XLogP3.00
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-phenoxyethyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
CID 174961413
2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 80568925
2-[3-(1-benzothiophen-3-yl)indazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59179955
N-(1-benzothiophen-3-yl)-2-hydroxy-N-methylacetamide
CID 115139778
2-[ethyl(thiophen-2-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568359
2-[benzyl(methyl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696567
(2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 120968936
3-[1-benzothiophen-3-yl(methyl)amino]cyclobutane-1-carboxylic acid
CID 117042928
4-[1-benzothiophen-3-yl(methyl)amino]butan-2-one
CID 115235591
2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80569265
2-[ethyl(pyridin-2-ylmethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80569601
N-(1-benzothiophen-3-yl)-N-methyl-2-(methylamino)acetamide
CID 115151908

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzothiophen-3-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-benzothiophen-3-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid (CID 175328937) is 2-[1-benzothiophen-3-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-benzothiophen-3-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-benzothiophen-3-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(N(c2csc3ccccc23)S(=O)(=O)O)n1.
What is the InChIKey of 2-[1-benzothiophen-3-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GOUSLVZPCABYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O5S3/c15-11(16)8-5-21-12(13-8)14(22(17,18)19)9-6-20-10-4-2-1-3-7(9)10/h1-6H,(H,15,16)(H,17,18,19).
What are the key properties of 2-[1-benzothiophen-3-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid?
2-[1-benzothiophen-3-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 356.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzothiophen-3-yl(sulfo)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175328937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).