5-chloro-2-[2-(methylcarbamoyl)phenyl]sulfanylbenzoic acid

C15H12ClNO3S — CID 2801935

IUPAC5-chloro-2-[2-(methylcarbamoyl)phenyl]sulfanylbenzoic acid
SMILESCNC(=O)c1ccccc1Sc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C15H12ClNO3S/c1-17-14(18)10-4-2-3-5-12(10)21-13-7-6-9(16)8-11(13)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)
InChIKeyIRTZZHQCARMFTC-UHFFFAOYSA-N
MW321.79 g/mol
LogP3.55
Rot. Bonds4

About 5-chloro-2-[2-(methylcarbamoyl)phenyl]sulfanylbenzoic acid

5-chloro-2-[2-(methylcarbamoyl)phenyl]sulfanylbenzoic acid (PubChem CID 2801935) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is 5-chloro-2-[2-(methylcarbamoyl)phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name5-chloro-2-[2-(methylcarbamoyl)phenyl]sulfanylbenzoic acid
PubChem CID2801935
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name5-chloro-2-[2-(methylcarbamoyl)phenyl]sulfanylbenzoic acid
SMILESCNC(=O)c1ccccc1Sc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C15H12ClNO3S/c1-17-14(18)10-4-2-3-5-12(10)21-13-7-6-9(16)8-11(13)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)
InChIKeyIRTZZHQCARMFTC-UHFFFAOYSA-N
XLogP3.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(methylcarbamoyl)phenyl]sulfanylbenzoic acid?
The IUPAC name of 5-chloro-2-[2-(methylcarbamoyl)phenyl]sulfanylbenzoic acid (CID 2801935) is 5-chloro-2-[2-(methylcarbamoyl)phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 5-chloro-2-[2-(methylcarbamoyl)phenyl]sulfanylbenzoic acid?
The canonical SMILES for 5-chloro-2-[2-(methylcarbamoyl)phenyl]sulfanylbenzoic acid is CNC(=O)c1ccccc1Sc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[2-(methylcarbamoyl)phenyl]sulfanylbenzoic acid?
The InChIKey is IRTZZHQCARMFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c1-17-14(18)10-4-2-3-5-12(10)21-13-7-6-9(16)8-11(13)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-chloro-2-[2-(methylcarbamoyl)phenyl]sulfanylbenzoic acid?
5-chloro-2-[2-(methylcarbamoyl)phenyl]sulfanylbenzoic acid has a molecular weight of 321.79 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(methylcarbamoyl)phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 2801935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).