N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide

C27H15Cl3N2O4S — CID 5094011

About N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide

N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 5094011) has the molecular formula C27H15Cl3N2O4S and a molecular weight of 569.85 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
• PubChem CID: 5094011
• Molecular Formula: C27H15Cl3N2O4S
• Molecular Weight: 569.85 g/mol
• Exact Mass: 567.98
• IUPAC Name: N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1
• InChI: InChI=1S/C27H15Cl3N2O4S/c28-15-5-7-18(20(29)12-15)23-9-10-24(35-23)25(33)32-27(37)31-16-6-8-17(21(30)13-16)19-11-14-3-1-2-4-22(14)36-26(19)34/h1-13H,(H2,31,32,33,37)
• InChIKey: FPYCBFIJIHZSAV-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 84.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.85
LogP ≤ 5	7.81
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 N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?

The IUPAC name of N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide (CID 5094011) is N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?

The canonical SMILES for N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1.

What is the InChIKey of N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?

The InChIKey is FPYCBFIJIHZSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15Cl3N2O4S/c28-15-5-7-18(20(29)12-15)23-9-10-24(35-23)25(33)32-27(37)31-16-6-8-17(21(30)13-16)19-11-14-3-1-2-4-22(14)36-26(19)34/h1-13H,(H2,31,32,33,37).

What are the key properties of N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?

N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 569.85 g/mol, XLogP of 7.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 5094011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).