3-[4-chloro-2-(trifluoromethyl)anilino]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile

C23H13ClF3N3S — CID 3816367

About 3-[4-chloro-2-(trifluoromethyl)anilino]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile

3-[4-chloro-2-(trifluoromethyl)anilino]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 3816367) has the molecular formula C23H13ClF3N3S and a molecular weight of 455.89 g/mol. Its IUPAC name is 3-[4-chloro-2-(trifluoromethyl)anilino]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[4-chloro-2-(trifluoromethyl)anilino]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 3816367
• Molecular Formula: C23H13ClF3N3S
• Molecular Weight: 455.89 g/mol
• Exact Mass: 455.05
• IUPAC Name: 3-[4-chloro-2-(trifluoromethyl)anilino]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: N#CC(=CNc1ccc(Cl)cc1C(F)(F)F)c1nc(-c2cccc3ccccc23)cs1
• InChI: InChI=1S/C23H13ClF3N3S/c24-16-8-9-20(19(10-16)23(25,26)27)29-12-15(11-28)22-30-21(13-31-22)18-7-3-5-14-4-1-2-6-17(14)18/h1-10,12-13,29H
• InChIKey: BOADOTCRFNGKCY-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 48.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.89
LogP ≤ 5	7.61
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 3-[4-chloro-2-(trifluoromethyl)anilino]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of 3-[4-chloro-2-(trifluoromethyl)anilino]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 3816367) is 3-[4-chloro-2-(trifluoromethyl)anilino]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for 3-[4-chloro-2-(trifluoromethyl)anilino]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for 3-[4-chloro-2-(trifluoromethyl)anilino]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile is N#CC(=CNc1ccc(Cl)cc1C(F)(F)F)c1nc(-c2cccc3ccccc23)cs1.

What is the InChIKey of 3-[4-chloro-2-(trifluoromethyl)anilino]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is BOADOTCRFNGKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF3N3S/c24-16-8-9-20(19(10-16)23(25,26)27)29-12-15(11-28)22-30-21(13-31-22)18-7-3-5-14-4-1-2-6-17(14)18/h1-10,12-13,29H.

What are the key properties of 3-[4-chloro-2-(trifluoromethyl)anilino]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile?

3-[4-chloro-2-(trifluoromethyl)anilino]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 455.89 g/mol, XLogP of 7.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-2-(trifluoromethyl)anilino]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3816367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).