4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid

C19H12Cl2N2O4S — CID 4506647

IUPAC4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C19H12Cl2N2O4S/c20-12-4-1-10(2-5-12)15-7-8-16(27-15)17(24)23-19(28)22-14-9-11(18(25)26)3-6-13(14)21/h1-9H,(H,25,26)(H2,22,23,24,28)
InChIKeySVGPPYZLLLMSCV-UHFFFAOYSA-N
MW435.29 g/mol
LogP5.08
Rot. Bonds4

About 4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid

4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid (PubChem CID 4506647) has the molecular formula C19H12Cl2N2O4S and a molecular weight of 435.29 g/mol. Its IUPAC name is 4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
PubChem CID4506647
Molecular FormulaC19H12Cl2N2O4S
Molecular Weight435.29 g/mol
Exact Mass433.99
IUPAC Name4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1
InChIInChI=1S/C19H12Cl2N2O4S/c20-12-4-1-10(2-5-12)15-7-8-16(27-15)17(24)23-19(28)22-14-9-11(18(25)26)3-6-13(14)21/h1-9H,(H,25,26)(H2,22,23,24,28)
InChIKeySVGPPYZLLLMSCV-UHFFFAOYSA-N
XLogP5.08
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.29
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222
5-(2,3-dichlorophenyl)-N-[(2,5-dichlorophenyl)carbamothioyl]furan-2-carboxamide
CID 2065633
5-(4-chlorophenyl)-N-(2,4,5-trichlorophenyl)furan-2-carboxamide
CID 23995235
5-(4-chlorophenyl)-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 4262761
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 4627710
5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115611
4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999
5-(4-chlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide
CID 17313480
N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3913723
5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid
CID 91688516
N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17315310

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid (CID 4506647) is 4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid is O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1.
What is the InChIKey of 4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid?
The InChIKey is SVGPPYZLLLMSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2O4S/c20-12-4-1-10(2-5-12)15-7-8-16(27-15)17(24)23-19(28)22-14-9-11(18(25)26)3-6-13(14)21/h1-9H,(H,25,26)(H2,22,23,24,28).
What are the key properties of 4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid?
4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid has a molecular weight of 435.29 g/mol, XLogP of 5.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 4506647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).