(E)-3-(5-fluoro-2-methylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile

C23H22FN3S — CID 6000417

About (E)-3-(5-fluoro-2-methylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(5-fluoro-2-methylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 6000417) has the molecular formula C23H22FN3S and a molecular weight of 391.52 g/mol. Its IUPAC name is (E)-3-(5-fluoro-2-methylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(5-fluoro-2-methylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 6000417
• Molecular Formula: C23H22FN3S
• Molecular Weight: 391.52 g/mol
• Exact Mass: 391.15
• IUPAC Name: (E)-3-(5-fluoro-2-methylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: Cc1ccc(F)cc1N/C=C(\C#N)c1nc(-c2ccc(CC(C)C)cc2)cs1
• InChI: InChI=1S/C23H22FN3S/c1-15(2)10-17-5-7-18(8-6-17)22-14-28-23(27-22)19(12-25)13-26-21-11-20(24)9-4-16(21)3/h4-9,11,13-15,26H,10H2,1-3H3/b19-13+
• InChIKey: BCYOOVLIXGLLEI-CPNJWEJPSA-N
• XLogP: 6.43
• TPSA: 48.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.52
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-fluoro-2-methylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-(5-fluoro-2-methylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile (CID 6000417) is (E)-3-(5-fluoro-2-methylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-(5-fluoro-2-methylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for (E)-3-(5-fluoro-2-methylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(F)cc1N/C=C(\C#N)c1nc(-c2ccc(CC(C)C)cc2)cs1.

What is the InChIKey of (E)-3-(5-fluoro-2-methylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is BCYOOVLIXGLLEI-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H22FN3S/c1-15(2)10-17-5-7-18(8-6-17)22-14-28-23(27-22)19(12-25)13-26-21-11-20(24)9-4-16(21)3/h4-9,11,13-15,26H,10H2,1-3H3/b19-13+.

What are the key properties of (E)-3-(5-fluoro-2-methylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?

(E)-3-(5-fluoro-2-methylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 391.52 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(5-fluoro-2-methylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 6000417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).