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

C29H24ClN3O4S — CID 17316472

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

5-(3-chlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17316472) has the molecular formula C29H24ClN3O4S and a molecular weight of 546.05 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 17316472
• Molecular Formula: C29H24ClN3O4S
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.12
• IUPAC Name: 5-(3-chlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
• SMILES: COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccc(-c2cccc(Cl)c2)o1
• InChI: InChI=1S/C29H24ClN3O4S/c1-16(2)17-7-10-25-22(14-17)31-28(37-25)19-8-9-24(35-3)21(15-19)32-29(38)33-27(34)26-12-11-23(36-26)18-5-4-6-20(30)13-18/h4-16H,1-3H3,(H2,32,33,34,38)
• InChIKey: NRGVSSSGTFHUOI-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	7.67
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 5-(3-chlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(3-chlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide (CID 17316472) is 5-(3-chlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(3-chlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide is COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)c1ccc(-c2cccc(Cl)c2)o1.

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

The InChIKey is NRGVSSSGTFHUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O4S/c1-16(2)17-7-10-25-22(14-17)31-28(37-25)19-8-9-24(35-3)21(15-19)32-29(38)33-27(34)26-12-11-23(36-26)18-5-4-6-20(30)13-18/h4-16H,1-3H3,(H2,32,33,34,38).

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

5-(3-chlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 546.05 g/mol, XLogP of 7.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17316472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).