N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

C24H13BrCl2N4O3S — CID 17316691

About N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 17316691) has the molecular formula C24H13BrCl2N4O3S and a molecular weight of 588.27 g/mol. Its IUPAC name is N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
• PubChem CID: 17316691
• Molecular Formula: C24H13BrCl2N4O3S
• Molecular Weight: 588.27 g/mol
• Exact Mass: 585.93
• IUPAC Name: N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
• SMILES: O=C(NC(=S)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
• InChI: InChI=1S/C24H13BrCl2N4O3S/c25-14-7-13(10-28-11-14)23-30-18-9-15(2-4-20(18)34-23)29-24(35)31-22(32)21-6-5-19(33-21)12-1-3-16(26)17(27)8-12/h1-11H,(H2,29,31,32,35)
• InChIKey: FEVSLOFYVAFVPB-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.27
LogP ≤ 5	7.35
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-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?

The IUPAC name of N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (CID 17316691) is N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is O=C(NC(=S)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1.

What is the InChIKey of N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?

The InChIKey is FEVSLOFYVAFVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrCl2N4O3S/c25-14-7-13(10-28-11-14)23-30-18-9-15(2-4-20(18)34-23)29-24(35)31-22(32)21-6-5-19(33-21)12-1-3-16(26)17(27)8-12/h1-11H,(H2,29,31,32,35).

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

N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 588.27 g/mol, XLogP of 7.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17316691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).