4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid

C12H12N2O3S2 — CID 1133694

IUPAC4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
SMILESO=C(CSC1=NCCS1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12N2O3S2/c15-10(7-19-12-13-5-6-18-12)14-9-3-1-8(2-4-9)11(16)17/h1-4H,5-7H2,(H,14,15)(H,16,17)
InChIKeyLZPRVZYDGJVGMU-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.16
Rot. Bonds4

About 4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid

4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid (PubChem CID 1133694) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
PubChem CID1133694
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
SMILESO=C(CSC1=NCCS1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H12N2O3S2/c15-10(7-19-12-13-5-6-18-12)14-9-3-1-8(2-4-9)11(16)17/h1-4H,5-7H2,(H,14,15)(H,16,17)
InChIKeyLZPRVZYDGJVGMU-UHFFFAOYSA-N
XLogP2.16
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(3,4-dimethylphenyl)acetamide
CID 7856042
N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 857457
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 4546501
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 3435498
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
CID 3886802
2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 21230694
4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
CID 12834411
N-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 3647952
N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 4283347
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3670644
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(2,3,4-trifluorophenyl)acetamide
CID 9454427
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(9-ethylcarbazol-3-yl)acetamide
CID 4256931

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid (CID 1133694) is 4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid is O=C(CSC1=NCCS1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
The InChIKey is LZPRVZYDGJVGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c15-10(7-19-12-13-5-6-18-12)14-9-3-1-8(2-4-9)11(16)17/h1-4H,5-7H2,(H,14,15)(H,16,17).
What are the key properties of 4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid has a molecular weight of 296.37 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 1133694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).