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

C16H12N2O3S2 — CID 742353

IUPAC3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
SMILESO=C(CSc1nc2ccccc2s1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H12N2O3S2/c19-14(17-11-5-3-4-10(8-11)15(20)21)9-22-16-18-12-6-1-2-7-13(12)23-16/h1-8H,9H2,(H,17,19)(H,20,21)
InChIKeyYAKFLPDNDTVXBZ-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.73
Rot. Bonds5

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

3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid (PubChem CID 742353) has the molecular formula C16H12N2O3S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
PubChem CID742353
Molecular FormulaC16H12N2O3S2
Molecular Weight344.42 g/mol
Exact Mass344.03
IUPAC Name3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
SMILESO=C(CSc1nc2ccccc2s1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H12N2O3S2/c19-14(17-11-5-3-4-10(8-11)15(20)21)9-22-16-18-12-6-1-2-7-13(12)23-16/h1-8H,9H2,(H,17,19)(H,20,21)
InChIKeyYAKFLPDNDTVXBZ-UHFFFAOYSA-N
XLogP3.73
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4809634
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 9438736
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 23935601
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 2570567
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[(4-tert-butylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 3886364
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1040778
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenacylacetamide
CID 555386
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,6-dichlorophenyl)acetamide
CID 1371097
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-bromo-4-methoxyphenyl)acetamide
CID 3588623
N-phenyl-2-[[6-[[2-(trifluoromethyl)phenyl]carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46268656

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid (CID 742353) is 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid is O=C(CSc1nc2ccccc2s1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
The InChIKey is YAKFLPDNDTVXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S2/c19-14(17-11-5-3-4-10(8-11)15(20)21)9-22-16-18-12-6-1-2-7-13(12)23-16/h1-8H,9H2,(H,17,19)(H,20,21).
What are the key properties of 3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid has a molecular weight of 344.42 g/mol, XLogP of 3.73, 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]benzoic acid is sourced from PubChem (CID 742353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).