(E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

C22H16F3N3O2S — CID 24505513

About (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 24505513) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 24505513
• Molecular Formula: C22H16F3N3O2S
• Molecular Weight: 443.45 g/mol
• Exact Mass: 443.09
• IUPAC Name: (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cc1nc(COc2ccc(/C=C(\C#N)C(=O)Nc3ccccc3C(F)(F)F)cc2)cs1
• InChI: InChI=1S/C22H16F3N3O2S/c1-14-27-17(13-31-14)12-30-18-8-6-15(7-9-18)10-16(11-26)21(29)28-20-5-3-2-4-19(20)22(23,24)25/h2-10,13H,12H2,1H3,(H,28,29)/b16-10+
• InChIKey: HDXHBAJNGFRJIQ-MHWRWJLKSA-N
• XLogP: 5.59
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.45
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
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-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 24505513) is (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is Cc1nc(COc2ccc(/C=C(\C#N)C(=O)Nc3ccccc3C(F)(F)F)cc2)cs1.

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

The InChIKey is HDXHBAJNGFRJIQ-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c1-14-27-17(13-31-14)12-30-18-8-6-15(7-9-18)10-16(11-26)21(29)28-20-5-3-2-4-19(20)22(23,24)25/h2-10,13H,12H2,1H3,(H,28,29)/b16-10+.

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

(E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 443.45 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 24505513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).