N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide

C22H15BrClN3O3S2 — CID 4659212

About N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide

N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide (PubChem CID 4659212) has the molecular formula C22H15BrClN3O3S2 and a molecular weight of 548.87 g/mol. Its IUPAC name is N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
• PubChem CID: 4659212
• Molecular Formula: C22H15BrClN3O3S2
• Molecular Weight: 548.87 g/mol
• Exact Mass: 546.94
• IUPAC Name: N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
• SMILES: COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)n2)cc1Br
• InChI: InChI=1S/C22H15BrClN3O3S2/c1-29-18-7-4-13(10-15(18)23)16-11-32-22(25-16)27-21(31)26-20(28)19-9-8-17(30-19)12-2-5-14(24)6-3-12/h2-11H,1H3,(H2,25,26,27,28,31)
• InChIKey: XSESALJDMXNXKN-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.87
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?

The IUPAC name of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide (CID 4659212) is N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?

The canonical SMILES for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide is COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)n2)cc1Br.

What is the InChIKey of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?

The InChIKey is XSESALJDMXNXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrClN3O3S2/c1-29-18-7-4-13(10-15(18)23)16-11-32-22(25-16)27-21(31)26-20(28)19-9-8-17(30-19)12-2-5-14(24)6-3-12/h2-11H,1H3,(H2,25,26,27,28,31).

What are the key properties of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide?

N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide has a molecular weight of 548.87 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 4659212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).