(E)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide

C25H21N3O3S — CID 135718113

About (E)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 135718113) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is (E)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
• PubChem CID: 135718113
• Molecular Formula: C25H21N3O3S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.13
• IUPAC Name: (E)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
• SMILES: CCc1ccc2oc(-c3cc(NC(=S)NC(=O)/C=C/c4ccccc4)ccc3O)nc2c1
• InChI: InChI=1S/C25H21N3O3S/c1-2-16-8-12-22-20(14-16)27-24(31-22)19-15-18(10-11-21(19)29)26-25(32)28-23(30)13-9-17-6-4-3-5-7-17/h3-15,29H,2H2,1H3,(H2,26,28,30,32)/b13-9+
• InChIKey: JSYROEXJIVBXRF-UKTHLTGXSA-N
• XLogP: 5.29
• TPSA: 87.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	5.29
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)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide (CID 135718113) is (E)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide.

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

The canonical SMILES for (E)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide is CCc1ccc2oc(-c3cc(NC(=S)NC(=O)/C=C/c4ccccc4)ccc3O)nc2c1.

What is the InChIKey of (E)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide?

The InChIKey is JSYROEXJIVBXRF-UKTHLTGXSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-2-16-8-12-22-20(14-16)27-24(31-22)19-15-18(10-11-21(19)29)26-25(32)28-23(30)13-9-17-6-4-3-5-7-17/h3-15,29H,2H2,1H3,(H2,26,28,30,32)/b13-9+.

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

(E)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 443.53 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 135718113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).