2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane

C16H17NO4S — CID 144550401

IUPAC2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
SMILESCSC.O=C(O)c1ccccc1Nc1ccccc1C(=O)O
InChIInChI=1S/C14H11NO4.C2H6S/c16-13(17)9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14(18)19;1-3-2/h1-8,15H,(H,16,17)(H,18,19);1-2H3
InChIKeyIALWHYQKHYHMMN-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.81
Rot. Bonds4

About 2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane

2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane (PubChem CID 144550401) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane.

Molecular Properties

Compound Name2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
PubChem CID144550401
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
SMILESCSC.O=C(O)c1ccccc1Nc1ccccc1C(=O)O
InChIInChI=1S/C14H11NO4.C2H6S/c16-13(17)9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14(18)19;1-3-2/h1-8,15H,(H,16,17)(H,18,19);1-2H3
InChIKeyIALWHYQKHYHMMN-UHFFFAOYSA-N
XLogP3.81
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 68732454
ethane;2-(2-methoxycarbonylanilino)benzoic acid
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2-[2-(2-carboxyanilino)-4,5-difluoroanilino]benzoic acid
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2-(2-formylanilino)benzoic acid
CID 54432432
2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid
CID 22076419
2-[(2-methylquinolin-8-yl)amino]benzoic acid
CID 63538689
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
4-bromo-2-(2-carboxyanilino)benzoic acid
CID 13257846
sodium;2-anilinobenzoic acid;formate
CID 174516679
CID 10739949
CID 10739949
2-(2-ethoxyanilino)benzoic acid
CID 726510

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane?
The IUPAC name of 2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane (CID 144550401) is 2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane.
What is the SMILES notation for 2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane?
The canonical SMILES for 2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane is CSC.O=C(O)c1ccccc1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane?
The InChIKey is IALWHYQKHYHMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4.C2H6S/c16-13(17)9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14(18)19;1-3-2/h1-8,15H,(H,16,17)(H,18,19);1-2H3.
What are the key properties of 2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane?
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane has a molecular weight of 319.38 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane is sourced from PubChem (CID 144550401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).