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

C12H12N2O3S2 — CID 21230694

IUPAC2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
SMILESO=C(CSC1=NCCS1)Nc1ccccc1C(=O)O
InChIInChI=1S/C12H12N2O3S2/c15-10(7-19-12-13-5-6-18-12)14-9-4-2-1-3-8(9)11(16)17/h1-4H,5-7H2,(H,14,15)(H,16,17)
InChIKeyPTYMDHKDHVILSE-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.16
Rot. Bonds4

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

2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid (PubChem CID 21230694) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
PubChem CID21230694
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
SMILESO=C(CSC1=NCCS1)Nc1ccccc1C(=O)O
InChIInChI=1S/C12H12N2O3S2/c15-10(7-19-12-13-5-6-18-12)14-9-4-2-1-3-8(9)11(16)17/h1-4H,5-7H2,(H,14,15)(H,16,17)
InChIKeyPTYMDHKDHVILSE-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-(2-methylphenyl)acetamide
CID 861411
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(2-phenylsulfanylphenyl)acetamide
CID 2359401
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4553018
N-(2-benzoyl-4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 5155089
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(2,3,4-trifluorophenyl)acetamide
CID 9454427
2-[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)butanoylamino]benzoic acid
CID 23857896
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-phenylethanone
CID 794515
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3670644
2-phenylsulfanyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1322793
2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid
CID 17341369
N-(1,3-benzodioxol-5-yl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 857457
N-(2,6-dibromo-4-methylphenyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 5044299

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid (CID 21230694) is 2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid is O=C(CSC1=NCCS1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
The InChIKey is PTYMDHKDHVILSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c15-10(7-19-12-13-5-6-18-12)14-9-4-2-1-3-8(9)11(16)17/h1-4H,5-7H2,(H,14,15)(H,16,17).
What are the key properties of 2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid?
2-[[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 2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 21230694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).