3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide

C28H19Cl2N3O4S — CID 3598182

About 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 3598182) has the molecular formula C28H19Cl2N3O4S and a molecular weight of 564.45 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 3598182
• Molecular Formula: C28H19Cl2N3O4S
• Molecular Weight: 564.45 g/mol
• Exact Mass: 563.05
• IUPAC Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
• SMILES: Cc1ccc2oc(-c3cc(NC(=S)NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)ccc3O)nc2c1
• InChI: InChI=1S/C28H19Cl2N3O4S/c1-15-5-10-24-21(13-15)32-27(37-24)19-14-16(6-9-22(19)34)31-28(38)33-25(35)12-8-17-7-11-23(36-17)18-3-2-4-20(29)26(18)30/h2-14,34H,1H3,(H2,31,33,35,38)
• InChIKey: YNCAOZFRUAFGHC-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 100.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.45
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide (CID 3598182) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide.

What is the SMILES notation for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?

The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide is Cc1ccc2oc(-c3cc(NC(=S)NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)ccc3O)nc2c1.

What is the InChIKey of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?

The InChIKey is YNCAOZFRUAFGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2N3O4S/c1-15-5-10-24-21(13-15)32-27(37-24)19-14-16(6-9-22(19)34)31-28(38)33-25(35)12-8-17-7-11-23(36-17)18-3-2-4-20(29)26(18)30/h2-14,34H,1H3,(H2,31,33,35,38).

What are the key properties of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 564.45 g/mol, XLogP of 7.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3598182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).