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

C29H23Cl2N3O4S — CID 17316475

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

5-(2,5-dichlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17316475) has the molecular formula C29H23Cl2N3O4S and a molecular weight of 580.49 g/mol. Its IUPAC name is 5-(2,5-dichlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2,5-dichlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 17316475
• Molecular Formula: C29H23Cl2N3O4S
• Molecular Weight: 580.49 g/mol
• Exact Mass: 579.08
• IUPAC Name: 5-(2,5-dichlorophenyl)-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(-c2cc(Cl)ccc2Cl)o1
• InChI: InChI=1S/C29H23Cl2N3O4S/c1-15(2)16-4-9-25-22(12-16)32-28(38-25)17-5-8-24(36-3)21(13-17)33-29(39)34-27(35)26-11-10-23(37-26)19-14-18(30)6-7-20(19)31/h4-15H,1-3H3,(H2,33,34,35,39)
• InChIKey: HFUHAGXDNDYOHA-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.49
LogP ≤ 5	8.32
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-(2,5-dichlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(2,5-dichlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide (CID 17316475) is 5-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide?

The canonical SMILES for 5-(2,5-dichlorophenyl)-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(-c2cc(Cl)ccc2Cl)o1.

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

The InChIKey is HFUHAGXDNDYOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N3O4S/c1-15(2)16-4-9-25-22(12-16)32-28(38-25)17-5-8-24(36-3)21(13-17)33-29(39)34-27(35)26-11-10-23(37-26)19-14-18(30)6-7-20(19)31/h4-15H,1-3H3,(H2,33,34,35,39).

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

5-(2,5-dichlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 580.49 g/mol, XLogP of 8.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-dichlorophenyl)-N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17316475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).