4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylmethyl]benzoic acid

C13H12N2O3S2 — CID 94804434

IUPAC4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylmethyl]benzoic acid
SMILESO=C(CSCc1ccc(C(=O)O)cc1)Nc1nccs1
InChIInChI=1S/C13H12N2O3S2/c16-11(15-13-14-5-6-20-13)8-19-7-9-1-3-10(4-2-9)12(17)18/h1-6H,7-8H2,(H,17,18)(H,14,15,16)
InChIKeyZPJDHJIDYKSSBS-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.71
Rot. Bonds6

About 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylmethyl]benzoic acid

4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylmethyl]benzoic acid (PubChem CID 94804434) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylmethyl]benzoic acid
PubChem CID94804434
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylmethyl]benzoic acid
SMILESO=C(CSCc1ccc(C(=O)O)cc1)Nc1nccs1
InChIInChI=1S/C13H12N2O3S2/c16-11(15-13-14-5-6-20-13)8-19-7-9-1-3-10(4-2-9)12(17)18/h1-6H,7-8H2,(H,17,18)(H,14,15,16)
InChIKeyZPJDHJIDYKSSBS-UHFFFAOYSA-N
XLogP2.71
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361496
3-benzylsulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 6498108
N-(4-ethylphenyl)-2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetamide
CID 1412173
4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361497
4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 2239528
6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylhexanoic acid
CID 117098014
2-(3-hydroxy-2-methylpropyl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 66104229
2-[(4-fluorophenyl)methylsulfanyl]-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 16549241
2-(4-bromophenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 669868
3-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]thiophene-2-carboxylic acid
CID 43357960
2-(3-amino-2-methylpropyl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 66224258
4-[[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 1412043

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylmethyl]benzoic acid (CID 94804434) is 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylmethyl]benzoic acid is O=C(CSCc1ccc(C(=O)O)cc1)Nc1nccs1.
What is the InChIKey of 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylmethyl]benzoic acid?
The InChIKey is ZPJDHJIDYKSSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c16-11(15-13-14-5-6-20-13)8-19-7-9-1-3-10(4-2-9)12(17)18/h1-6H,7-8H2,(H,17,18)(H,14,15,16).
What are the key properties of 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylmethyl]benzoic acid?
4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylmethyl]benzoic acid has a molecular weight of 308.38 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 94804434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).