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

C19H11BrF3N3S — CID 2870698

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

(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile (PubChem CID 2870698) has the molecular formula C19H11BrF3N3S and a molecular weight of 450.28 g/mol. Its IUPAC name is (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
• PubChem CID: 2870698
• Molecular Formula: C19H11BrF3N3S
• Molecular Weight: 450.28 g/mol
• Exact Mass: 448.98
• IUPAC Name: (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
• SMILES: N#C/C(=C/Nc1cccc(C(F)(F)F)c1)c1nc(-c2cccc(Br)c2)cs1
• InChI: InChI=1S/C19H11BrF3N3S/c20-15-5-1-3-12(7-15)17-11-27-18(26-17)13(9-24)10-25-16-6-2-4-14(8-16)19(21,22)23/h1-8,10-11,25H/b13-10-
• InChIKey: RVTSSSANYKDDDQ-RAXLEYEMSA-N
• XLogP: 6.57
• TPSA: 48.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.28
LogP ≤ 5	6.57
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 (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile?

The IUPAC name of (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile (CID 2870698) is (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile.

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

The canonical SMILES for (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile is N#C/C(=C/Nc1cccc(C(F)(F)F)c1)c1nc(-c2cccc(Br)c2)cs1.

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

The InChIKey is RVTSSSANYKDDDQ-RAXLEYEMSA-N. The full InChI is InChI=1S/C19H11BrF3N3S/c20-15-5-1-3-12(7-15)17-11-27-18(26-17)13(9-24)10-25-16-6-2-4-14(8-16)19(21,22)23/h1-8,10-11,25H/b13-10-.

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

(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile has a molecular weight of 450.28 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile is sourced from PubChem (CID 2870698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).