(E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

C25H20N4O5S — CID 6134715

About (E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 6134715) has the molecular formula C25H20N4O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is (E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 6134715
• Molecular Formula: C25H20N4O5S
• Molecular Weight: 488.53 g/mol
• Exact Mass: 488.12
• IUPAC Name: (E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
• SMILES: CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)ccc3o2)cc1
• InChI: InChI=1S/C25H20N4O5S/c1-2-33-20-10-7-17(8-11-20)24-27-21-15-18(9-12-22(21)34-24)26-25(35)28-23(30)13-6-16-4-3-5-19(14-16)29(31)32/h3-15H,2H2,1H3,(H2,26,28,30,35)/b13-6+
• InChIKey: NPLHETGMNAZWQI-AWNIVKPZSA-N
• XLogP: 5.33
• TPSA: 119.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.53
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (CID 6134715) is (E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)ccc3o2)cc1.

What is the InChIKey of (E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

The InChIKey is NPLHETGMNAZWQI-AWNIVKPZSA-N. The full InChI is InChI=1S/C25H20N4O5S/c1-2-33-20-10-7-17(8-11-20)24-27-21-15-18(9-12-22(21)34-24)26-25(35)28-23(30)13-6-16-4-3-5-19(14-16)29(31)32/h3-15H,2H2,1H3,(H2,26,28,30,35)/b13-6+.

What are the key properties of (E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

(E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 488.53 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6134715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).