(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C19H10ClF3N4O2S — CID 2253270

About (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 2253270) has the molecular formula C19H10ClF3N4O2S and a molecular weight of 450.83 g/mol. Its IUPAC name is (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 2253270
• Molecular Formula: C19H10ClF3N4O2S
• Molecular Weight: 450.83 g/mol
• Exact Mass: 450.02
• IUPAC Name: (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\Nc1cc(C(F)(F)F)ccc1Cl)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C19H10ClF3N4O2S/c20-15-5-4-13(19(21,22)23)7-16(15)25-9-12(8-24)18-26-17(10-30-18)11-2-1-3-14(6-11)27(28)29/h1-7,9-10,25H/b12-9+
• InChIKey: WHWCHEUHWGJNIQ-FMIVXFBMSA-N
• XLogP: 6.37
• TPSA: 91.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.83
LogP ≤ 5	6.37
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 2253270) is (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C\Nc1cc(C(F)(F)F)ccc1Cl)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.

What is the InChIKey of (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is WHWCHEUHWGJNIQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H10ClF3N4O2S/c20-15-5-4-13(19(21,22)23)7-16(15)25-9-12(8-24)18-26-17(10-30-18)11-2-1-3-14(6-11)27(28)29/h1-7,9-10,25H/b12-9+.

What are the key properties of (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 450.83 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2253270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).