2-[2-(3-carboxyanilino)-2-oxoethyl]sulfanylbenzoic acid

C16H13NO5S — CID 667048

IUPAC2-[2-(3-carboxyanilino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H13NO5S/c18-14(17-11-5-3-4-10(8-11)15(19)20)9-23-13-7-2-1-6-12(13)16(21)22/h1-8H,9H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyXNVGQLMOFXXBLW-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.81
Rot. Bonds6

About 2-[2-(3-carboxyanilino)-2-oxoethyl]sulfanylbenzoic acid

2-[2-(3-carboxyanilino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 667048) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-[2-(3-carboxyanilino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(3-carboxyanilino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID667048
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name2-[2-(3-carboxyanilino)-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C16H13NO5S/c18-14(17-11-5-3-4-10(8-11)15(19)20)9-23-13-7-2-1-6-12(13)16(21)22/h1-8H,9H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeyXNVGQLMOFXXBLW-UHFFFAOYSA-N
XLogP2.81
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-carboxyanilino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(3-carboxyanilino)-2-oxoethyl]sulfanylbenzoic acid (CID 667048) is 2-[2-(3-carboxyanilino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(3-carboxyanilino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(3-carboxyanilino)-2-oxoethyl]sulfanylbenzoic acid is O=C(CSc1ccccc1C(=O)O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 2-[2-(3-carboxyanilino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is XNVGQLMOFXXBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c18-14(17-11-5-3-4-10(8-11)15(19)20)9-23-13-7-2-1-6-12(13)16(21)22/h1-8H,9H2,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[2-(3-carboxyanilino)-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(3-carboxyanilino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 331.35 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-carboxyanilino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 667048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).