(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

C27H29N3O2S — CID 146190091

About (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 146190091) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 146190091
• Molecular Formula: C27H29N3O2S
• Molecular Weight: 459.62 g/mol
• Exact Mass: 459.20
• IUPAC Name: (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
• SMILES: CC(C)(C)c1cc(/C=C(\C#N)C(=O)Nc2nc(-c3ccccc3)cs2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C27H29N3O2S/c1-26(2,3)20-13-17(14-21(23(20)31)27(4,5)6)12-19(15-28)24(32)30-25-29-22(16-33-25)18-10-8-7-9-11-18/h7-14,16,31H,1-6H3,(H,29,30,32)/b19-12+
• InChIKey: VDFQNIJOONXWFJ-XDHOZWIPSA-N
• XLogP: 6.66
• TPSA: 86.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.62
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (CID 146190091) is (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is CC(C)(C)c1cc(/C=C(\C#N)C(=O)Nc2nc(-c3ccccc3)cs2)cc(C(C)(C)C)c1O.

What is the InChIKey of (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?

The InChIKey is VDFQNIJOONXWFJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-26(2,3)20-13-17(14-21(23(20)31)27(4,5)6)12-19(15-28)24(32)30-25-29-22(16-33-25)18-10-8-7-9-11-18/h7-14,16,31H,1-6H3,(H,29,30,32)/b19-12+.

What are the key properties of (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?

(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 459.62 g/mol, XLogP of 6.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 146190091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).