4-[[2-[(3,4-dichlorophenyl)methylamino]-2-sulfanylideneacetyl]amino]benzoic acid

C16H12Cl2N2O3S — CID 134112136

IUPAC4-[[2-[(3,4-dichlorophenyl)methylamino]-2-sulfanylideneacetyl]amino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)C(=S)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2O3S/c17-12-6-1-9(7-13(12)18)8-19-15(24)14(21)20-11-4-2-10(3-5-11)16(22)23/h1-7H,8H2,(H,19,24)(H,20,21)(H,22,23)
InChIKeyORQSHJPEBGPHTQ-UHFFFAOYSA-N
MW383.26 g/mol
LogP3.75
Rot. Bonds4

About 4-[[2-[(3,4-dichlorophenyl)methylamino]-2-sulfanylideneacetyl]amino]benzoic acid

4-[[2-[(3,4-dichlorophenyl)methylamino]-2-sulfanylideneacetyl]amino]benzoic acid (PubChem CID 134112136) has the molecular formula C16H12Cl2N2O3S and a molecular weight of 383.26 g/mol. Its IUPAC name is 4-[[2-[(3,4-dichlorophenyl)methylamino]-2-sulfanylideneacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3,4-dichlorophenyl)methylamino]-2-sulfanylideneacetyl]amino]benzoic acid
PubChem CID134112136
Molecular FormulaC16H12Cl2N2O3S
Molecular Weight383.26 g/mol
Exact Mass381.99
IUPAC Name4-[[2-[(3,4-dichlorophenyl)methylamino]-2-sulfanylideneacetyl]amino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1)C(=S)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2O3S/c17-12-6-1-9(7-13(12)18)8-19-15(24)14(21)20-11-4-2-10(3-5-11)16(22)23/h1-7H,8H2,(H,19,24)(H,20,21)(H,22,23)
InChIKeyORQSHJPEBGPHTQ-UHFFFAOYSA-N
XLogP3.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea
CID 19649416
2,6-dichloro-4-[(3,4-dichlorophenyl)methylcarbamoyl]benzoic acid
CID 157035965
4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
CID 62531732
methyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate
CID 3693227
N-(4-acetylphenyl)-2-[(2,3-dichlorophenyl)methylamino]-2-sulfanylideneacetamide
CID 134112098
2-chloro-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 3460813
4-(acetamidomethyl)-N-(3,4-dichlorophenyl)benzamide
CID 18194972
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
CID 2764449
N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide
CID 62311218
3,4-dichloro-N-[4-(methylaminomethyl)phenyl]benzamide
CID 71019742
4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid
CID 103602653

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3,4-dichlorophenyl)methylamino]-2-sulfanylideneacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(3,4-dichlorophenyl)methylamino]-2-sulfanylideneacetyl]amino]benzoic acid (CID 134112136) is 4-[[2-[(3,4-dichlorophenyl)methylamino]-2-sulfanylideneacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(3,4-dichlorophenyl)methylamino]-2-sulfanylideneacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(3,4-dichlorophenyl)methylamino]-2-sulfanylideneacetyl]amino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1)C(=S)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[[2-[(3,4-dichlorophenyl)methylamino]-2-sulfanylideneacetyl]amino]benzoic acid?
The InChIKey is ORQSHJPEBGPHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O3S/c17-12-6-1-9(7-13(12)18)8-19-15(24)14(21)20-11-4-2-10(3-5-11)16(22)23/h1-7H,8H2,(H,19,24)(H,20,21)(H,22,23).
What are the key properties of 4-[[2-[(3,4-dichlorophenyl)methylamino]-2-sulfanylideneacetyl]amino]benzoic acid?
4-[[2-[(3,4-dichlorophenyl)methylamino]-2-sulfanylideneacetyl]amino]benzoic acid has a molecular weight of 383.26 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3,4-dichlorophenyl)methylamino]-2-sulfanylideneacetyl]amino]benzoic acid is sourced from PubChem (CID 134112136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).