3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide

C28H19Cl2N3O3S — CID 4574364

About 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide (PubChem CID 4574364) has the molecular formula C28H19Cl2N3O3S and a molecular weight of 548.45 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
• PubChem CID: 4574364
• Molecular Formula: C28H19Cl2N3O3S
• Molecular Weight: 548.45 g/mol
• Exact Mass: 547.05
• IUPAC Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
• SMILES: Cc1cccc(-c2nc3cc(NC(=S)NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)ccc3o2)c1
• InChI: InChI=1S/C28H19Cl2N3O3S/c1-16-4-2-5-17(14-16)27-32-22-15-18(8-11-24(22)36-27)31-28(37)33-25(34)13-10-19-9-12-23(35-19)20-6-3-7-21(29)26(20)30/h2-15H,1H3,(H2,31,33,34,37)
• InChIKey: ZNDMQFHYJNSSSJ-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 80.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?

The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide (CID 4574364) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide.

What is the SMILES notation for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?

The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide is Cc1cccc(-c2nc3cc(NC(=S)NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)ccc3o2)c1.

What is the InChIKey of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?

The InChIKey is ZNDMQFHYJNSSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2N3O3S/c1-16-4-2-5-17(14-16)27-32-22-15-18(8-11-24(22)36-27)31-28(37)33-25(34)13-10-19-9-12-23(35-19)20-6-3-7-21(29)26(20)30/h2-15H,1H3,(H2,31,33,34,37).

What are the key properties of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide has a molecular weight of 548.45 g/mol, XLogP of 7.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4574364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).