3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid

C17H14N2O3S2 — CID 2987937

IUPAC3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C17H14N2O3S2/c1-10-6-7-11(16(21)22)8-13(10)18-15(20)9-23-17-19-12-4-2-3-5-14(12)24-17/h2-8H,9H2,1H3,(H,18,20)(H,21,22)
InChIKeyJQDYJMIGQQKXRD-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.03
Rot. Bonds5

About 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid

3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid (PubChem CID 2987937) has the molecular formula C17H14N2O3S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid
PubChem CID2987937
Molecular FormulaC17H14N2O3S2
Molecular Weight358.44 g/mol
Exact Mass358.04
IUPAC Name3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C17H14N2O3S2/c1-10-6-7-11(16(21)22)8-13(10)18-15(20)9-23-17-19-12-4-2-3-5-14(12)24-17/h2-8H,9H2,1H3,(H,18,20)(H,21,22)
InChIKeyJQDYJMIGQQKXRD-UHFFFAOYSA-N
XLogP4.03
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-1,3-benzothiazole-5-carboxylic acid
CID 649953
Ptp1B-IN-22
CID 742352
2-(1,3-Benzothiazol-2-yl)benzoic acid
CID 242620
N-(3-(benzo[d]thiazol-2-yl)-4-hydroxyphenyl)thiophene-2-carboxamide
CID 5125965
4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 5711091
2-(4-Aminophenyl)-1,3-benzothiazole-6-carboxylic acid
CID 3665766
2-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 5711430
2-[[3-(1,3-Benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid
CID 2811898
5-{[(1,3-Benzothiazol-2-ylsulfanyl)acetyl]amino}-2-chlorobenzoic acid
CID 1014076
N-[3-(3H-1,3-benzothiazol-2-ylidene)-4-oxo-1-cyclohexa-1,5-dienyl]-3-methyl-2-thiophenecarboxamide
CID 2447615
2-[[2-[(4-Carboxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid
CID 3134918
Methyl 4-(((2-(methylthio)benzo[d]thiazol-6-yl)carbamothioyl)carbamoyl)benzoate
CID 4049580

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid (CID 2987937) is 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)CSc1nc2ccccc2s1.
What is the InChIKey of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid?
The InChIKey is JQDYJMIGQQKXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S2/c1-10-6-7-11(16(21)22)8-13(10)18-15(20)9-23-17-19-12-4-2-3-5-14(12)24-17/h2-8H,9H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid?
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid has a molecular weight of 358.44 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 2987937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).