3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid

C17H14N2O4S — CID 23833277

IUPAC3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid
SMILESO=C(CCSc1nc2ccccc2o1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H14N2O4S/c20-15(18-12-5-3-4-11(10-12)16(21)22)8-9-24-17-19-13-6-1-2-7-14(13)23-17/h1-7,10H,8-9H2,(H,18,20)(H,21,22)
InChIKeyZWWYMEWCPMBYOF-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.65
Rot. Bonds6

About 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid

3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid (PubChem CID 23833277) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid
PubChem CID23833277
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid
SMILESO=C(CCSc1nc2ccccc2o1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H14N2O4S/c20-15(18-12-5-3-4-11(10-12)16(21)22)8-9-24-17-19-13-6-1-2-7-14(13)23-17/h1-7,10H,8-9H2,(H,18,20)(H,21,22)
InChIKeyZWWYMEWCPMBYOF-UHFFFAOYSA-N
XLogP3.65
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
3-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-bromo-2-fluorophenyl)propanamide
CID 23889489
3-(3-benzylsulfanylpropanoylamino)benzoic acid
CID 21233262
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pyridin-3-ylacetamide
CID 12706412
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide
CID 71296596
N-(3-acetylphenyl)-3-phenylsulfanylpropanamide
CID 1322631
hydrazinyl 3-(1,3-benzoxazol-2-ylsulfanyl)propanoate
CID 66337338
6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
CID 104623359
5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-3-carboxylic acid
CID 62268145
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-fluorophenyl)acetamide
CID 1219106
2-(3-anilino-3-oxopropyl)sulfanylpyridine-4-carboxylic acid
CID 61300890

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid?
The IUPAC name of 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid (CID 23833277) is 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid.
What is the SMILES notation for 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid?
The canonical SMILES for 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid is O=C(CCSc1nc2ccccc2o1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid?
The InChIKey is ZWWYMEWCPMBYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c20-15(18-12-5-3-4-11(10-12)16(21)22)8-9-24-17-19-13-6-1-2-7-14(13)23-17/h1-7,10H,8-9H2,(H,18,20)(H,21,22).
What are the key properties of 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid?
3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid has a molecular weight of 342.38 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]benzoic acid is sourced from PubChem (CID 23833277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).