5-acetamido-2-(2-carboxyphenyl)sulfanylbenzoic acid

C16H13NO5S — CID 2824963

IUPAC5-acetamido-2-(2-carboxyphenyl)sulfanylbenzoic acid
SMILESCC(=O)Nc1ccc(Sc2ccccc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C16H13NO5S/c1-9(18)17-10-6-7-14(12(8-10)16(21)22)23-13-5-3-2-4-11(13)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyYLSOFTZYQVRTCY-UHFFFAOYSA-N
MW331.35 g/mol
LogP3.19
Rot. Bonds5

About 5-acetamido-2-(2-carboxyphenyl)sulfanylbenzoic acid

5-acetamido-2-(2-carboxyphenyl)sulfanylbenzoic acid (PubChem CID 2824963) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is 5-acetamido-2-(2-carboxyphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name5-acetamido-2-(2-carboxyphenyl)sulfanylbenzoic acid
PubChem CID2824963
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name5-acetamido-2-(2-carboxyphenyl)sulfanylbenzoic acid
SMILESCC(=O)Nc1ccc(Sc2ccccc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C16H13NO5S/c1-9(18)17-10-6-7-14(12(8-10)16(21)22)23-13-5-3-2-4-11(13)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyYLSOFTZYQVRTCY-UHFFFAOYSA-N
XLogP3.19
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-(2-carboxyphenyl)sulfanylbenzoic acid?
The IUPAC name of 5-acetamido-2-(2-carboxyphenyl)sulfanylbenzoic acid (CID 2824963) is 5-acetamido-2-(2-carboxyphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 5-acetamido-2-(2-carboxyphenyl)sulfanylbenzoic acid?
The canonical SMILES for 5-acetamido-2-(2-carboxyphenyl)sulfanylbenzoic acid is CC(=O)Nc1ccc(Sc2ccccc2C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 5-acetamido-2-(2-carboxyphenyl)sulfanylbenzoic acid?
The InChIKey is YLSOFTZYQVRTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-9(18)17-10-6-7-14(12(8-10)16(21)22)23-13-5-3-2-4-11(13)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 5-acetamido-2-(2-carboxyphenyl)sulfanylbenzoic acid?
5-acetamido-2-(2-carboxyphenyl)sulfanylbenzoic acid has a molecular weight of 331.35 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-(2-carboxyphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 2824963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).