5-(4-chlorophenyl)-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide

C28H22ClN3O3S — CID 23882674

About 5-(4-chlorophenyl)-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide

5-(4-chlorophenyl)-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 23882674) has the molecular formula C28H22ClN3O3S and a molecular weight of 516.02 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 23882674
• Molecular Formula: C28H22ClN3O3S
• Molecular Weight: 516.02 g/mol
• Exact Mass: 515.11
• IUPAC Name: 5-(4-chlorophenyl)-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
• SMILES: CC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)c3)nc2c1
• InChI: InChI=1S/C28H22ClN3O3S/c1-16(2)18-8-11-24-22(15-18)31-27(35-24)19-4-3-5-21(14-19)30-28(36)32-26(33)25-13-12-23(34-25)17-6-9-20(29)10-7-17/h3-16H,1-2H3,(H2,30,32,33,36)
• InChIKey: QIPIKWDOVLZCIQ-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 80.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.02
LogP ≤ 5	7.66
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 5-(4-chlorophenyl)-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide (CID 23882674) is 5-(4-chlorophenyl)-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(4-chlorophenyl)-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide is CC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)c3)nc2c1.

What is the InChIKey of 5-(4-chlorophenyl)-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide?

The InChIKey is QIPIKWDOVLZCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O3S/c1-16(2)18-8-11-24-22(15-18)31-27(35-24)19-4-3-5-21(14-19)30-28(36)32-26(33)25-13-12-23(34-25)17-6-9-20(29)10-7-17/h3-16H,1-2H3,(H2,30,32,33,36).

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

5-(4-chlorophenyl)-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 516.02 g/mol, XLogP of 7.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 23882674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).