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

C24H17Cl2N3O3S — CID 135775829

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

(E)-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 135775829) has the molecular formula C24H17Cl2N3O3S and a molecular weight of 498.39 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 135775829
• Molecular Formula: C24H17Cl2N3O3S
• Molecular Weight: 498.39 g/mol
• Exact Mass: 497.04
• IUPAC Name: (E)-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
• SMILES: Cc1ccc2nc(-c3cc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4Cl)ccc3O)oc2c1
• InChI: InChI=1S/C24H17Cl2N3O3S/c1-13-2-7-19-21(10-13)32-23(28-19)17-12-16(6-8-20(17)30)27-24(33)29-22(31)9-4-14-3-5-15(25)11-18(14)26/h2-12,30H,1H3,(H2,27,29,31,33)/b9-4+
• InChIKey: VZVUKZLKDKXGMI-RUDMXATFSA-N
• XLogP: 6.34
• TPSA: 87.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.39
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide (CID 135775829) is (E)-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide is Cc1ccc2nc(-c3cc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4Cl)ccc3O)oc2c1.

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

The InChIKey is VZVUKZLKDKXGMI-RUDMXATFSA-N. The full InChI is InChI=1S/C24H17Cl2N3O3S/c1-13-2-7-19-21(10-13)32-23(28-19)17-12-16(6-8-20(17)30)27-24(33)29-22(31)9-4-14-3-5-15(25)11-18(14)26/h2-12,30H,1H3,(H2,27,29,31,33)/b9-4+.

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

(E)-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 498.39 g/mol, XLogP of 6.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 135775829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).