N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide

C25H13BrCl3N3O3S — CID 3534069

About N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide

N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide (PubChem CID 3534069) has the molecular formula C25H13BrCl3N3O3S and a molecular weight of 621.73 g/mol. Its IUPAC name is N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
• PubChem CID: 3534069
• Molecular Formula: C25H13BrCl3N3O3S
• Molecular Weight: 621.73 g/mol
• Exact Mass: 618.89
• IUPAC Name: N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccc(-c2cccc(Cl)c2Cl)o1
• InChI: InChI=1S/C25H13BrCl3N3O3S/c26-12-4-6-16(27)15(10-12)24-31-18-11-13(5-7-20(18)35-24)30-25(36)32-23(33)21-9-8-19(34-21)14-2-1-3-17(28)22(14)29/h1-11H,(H2,30,32,33,36)
• InChIKey: YNOAPWVACREKAE-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 80.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.73
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide (CID 3534069) is N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1)c1ccc(-c2cccc(Cl)c2Cl)o1.

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

The InChIKey is YNOAPWVACREKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13BrCl3N3O3S/c26-12-4-6-16(27)15(10-12)24-31-18-11-13(5-7-20(18)35-24)30-25(36)32-23(33)21-9-8-19(34-21)14-2-1-3-17(28)22(14)29/h1-11H,(H2,30,32,33,36).

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

N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide has a molecular weight of 621.73 g/mol, XLogP of 8.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 3534069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).