(Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

C28H23N3O3S — CID 170912672

About (Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 170912672) has the molecular formula C28H23N3O3S and a molecular weight of 481.58 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 170912672
• Molecular Formula: C28H23N3O3S
• Molecular Weight: 481.58 g/mol
• Exact Mass: 481.15
• IUPAC Name: (Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2nc(-c3ccccc3)cs2)ccc1OCc1ccccc1C
• InChI: InChI=1S/C28H23N3O3S/c1-19-8-6-7-11-22(19)17-34-25-13-12-20(15-26(25)33-2)14-23(16-29)27(32)31-28-30-24(18-35-28)21-9-4-3-5-10-21/h3-15,18H,17H2,1-2H3,(H,30,31,32)/b23-14-
• InChIKey: LYMMVRQSXVIBPQ-UCQKPKSFSA-N
• XLogP: 6.25
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.58
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (CID 170912672) is (Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2nc(-c3ccccc3)cs2)ccc1OCc1ccccc1C.

What is the InChIKey of (Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?

The InChIKey is LYMMVRQSXVIBPQ-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H23N3O3S/c1-19-8-6-7-11-22(19)17-34-25-13-12-20(15-26(25)33-2)14-23(16-29)27(32)31-28-30-24(18-35-28)21-9-4-3-5-10-21/h3-15,18H,17H2,1-2H3,(H,30,31,32)/b23-14-.

What are the key properties of (Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?

(Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 481.58 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170912672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).