(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide

C28H19Cl2N3O4S — CID 137066842

About (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 137066842) has the molecular formula C28H19Cl2N3O4S and a molecular weight of 564.45 g/mol. Its IUPAC name is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 137066842
• Molecular Formula: C28H19Cl2N3O4S
• Molecular Weight: 564.45 g/mol
• Exact Mass: 563.05
• IUPAC Name: (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3O)oc2c1
• InChI: InChI=1S/C28H19Cl2N3O4S/c1-15-2-9-22-25(12-15)37-27(32-22)20-8-4-17(14-23(20)34)31-28(38)33-26(35)11-6-18-5-10-24(36-18)19-7-3-16(29)13-21(19)30/h2-14,34H,1H3,(H2,31,33,35,38)/b11-6+
• InChIKey: QEULHRAFHZZEGH-IZZDOVSWSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide (CID 137066842) is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide is Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3O)oc2c1.

What is the InChIKey of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?

The InChIKey is QEULHRAFHZZEGH-IZZDOVSWSA-N. The full InChI is InChI=1S/C28H19Cl2N3O4S/c1-15-2-9-22-25(12-15)37-27(32-22)20-8-4-17(14-23(20)34)31-28(38)33-26(35)11-6-18-5-10-24(36-18)19-7-3-16(29)13-21(19)30/h2-14,34H,1H3,(H2,31,33,35,38)/b11-6+.

What are the key properties of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-hydroxy-4-(6-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 (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 137066842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).