2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid

C16H12N2O3S — CID 155669391

IUPAC2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid
SMILESN#Cc1ccc(CSC(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H12N2O3S/c17-9-11-5-7-12(8-6-11)10-22-16(21)18-14-4-2-1-3-13(14)15(19)20/h1-8H,10H2,(H,18,21)(H,19,20)
InChIKeyWTYDDPKOGDJSLO-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.72
Rot. Bonds4

About 2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid

2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid (PubChem CID 155669391) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid
PubChem CID155669391
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid
SMILESN#Cc1ccc(CSC(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H12N2O3S/c17-9-11-5-7-12(8-6-11)10-22-16(21)18-14-4-2-1-3-13(14)15(19)20/h1-8H,10H2,(H,18,21)(H,19,20)
InChIKeyWTYDDPKOGDJSLO-UHFFFAOYSA-N
XLogP3.72
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(benzylsulfanylcarbonylamino)benzoic acid
CID 155166294
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]benzoic acid
CID 84554828
2-[(4-cyanophenyl)carbamoylamino]benzoic acid
CID 16792146
2-[[2-[6-[4-[(4-cyanophenyl)methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 148775591
2-[(2-cyanophenyl)carbamoylamino]benzoic acid
CID 61189461
(4-cyanophenyl)methyl benzenecarbodithioate
CID 101118786
S-benzyl N-phenylcarbamothioate
CID 11459176
2-(4-cyanophenyl)-N-phenylacetamide
CID 12672919
2-amino-3-(4-cyanoanilino)benzoic acid
CID 113332473
2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid
CID 9349511
2-(4-cyanophenyl)benzoic acid
CID 2757952
N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112759144

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid (CID 155669391) is 2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid is N#Cc1ccc(CSC(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid?
The InChIKey is WTYDDPKOGDJSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c17-9-11-5-7-12(8-6-11)10-22-16(21)18-14-4-2-1-3-13(14)15(19)20/h1-8H,10H2,(H,18,21)(H,19,20).
What are the key properties of 2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid?
2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid has a molecular weight of 312.35 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanylcarbonylamino]benzoic acid is sourced from PubChem (CID 155669391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).