5-(2,4-dichlorophenyl)-N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide

C21H12Cl2N2O4S — CID 3450277

About 5-(2,4-dichlorophenyl)-N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide

5-(2,4-dichlorophenyl)-N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide (PubChem CID 3450277) has the molecular formula C21H12Cl2N2O4S and a molecular weight of 459.31 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dichlorophenyl)-N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide
• PubChem CID: 3450277
• Molecular Formula: C21H12Cl2N2O4S
• Molecular Weight: 459.31 g/mol
• Exact Mass: 457.99
• IUPAC Name: 5-(2,4-dichlorophenyl)-N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccc(Cl)cc2Cl)o1
• InChI: InChI=1S/C21H12Cl2N2O4S/c22-12-2-4-14(15(23)10-12)17-6-7-18(28-17)20(27)25-21(30)24-13-3-5-16-11(9-13)1-8-19(26)29-16/h1-10H,(H2,24,25,27,30)
• InChIKey: ALOAWWIQBKOZKW-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 84.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.31
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(2,4-dichlorophenyl)-N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide (CID 3450277) is 5-(2,4-dichlorophenyl)-N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide.

What is the SMILES notation for 5-(2,4-dichlorophenyl)-N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide?

The canonical SMILES for 5-(2,4-dichlorophenyl)-N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccc(Cl)cc2Cl)o1.

What is the InChIKey of 5-(2,4-dichlorophenyl)-N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide?

The InChIKey is ALOAWWIQBKOZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O4S/c22-12-2-4-14(15(23)10-12)17-6-7-18(28-17)20(27)25-21(30)24-13-3-5-16-11(9-13)1-8-19(26)29-16/h1-10H,(H2,24,25,27,30).

What are the key properties of 5-(2,4-dichlorophenyl)-N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide?

5-(2,4-dichlorophenyl)-N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide has a molecular weight of 459.31 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dichlorophenyl)-N-[(2-oxochromen-6-yl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 3450277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).