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

C19H11BrF3N3S — CID 4675002

IUPAC2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1C(F)(F)F)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C19H11BrF3N3S/c20-14-7-5-12(6-8-14)17-11-27-18(26-17)13(9-24)10-25-16-4-2-1-3-15(16)19(21,22)23/h1-8,10-11,25H
InChIKeyVAVUDKNAHUSJMM-UHFFFAOYSA-N
MW450.28 g/mol
LogP6.57
Rot. Bonds4

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

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile (PubChem CID 4675002) has the molecular formula C19H11BrF3N3S and a molecular weight of 450.28 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile
PubChem CID4675002
Molecular FormulaC19H11BrF3N3S
Molecular Weight450.28 g/mol
Exact Mass448.98
IUPAC Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESN#CC(=CNc1ccccc1C(F)(F)F)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C19H11BrF3N3S/c20-14-7-5-12(6-8-14)17-11-27-18(26-17)13(9-24)10-25-16-4-2-1-3-15(16)19(21,22)23/h1-8,10-11,25H
InChIKeyVAVUDKNAHUSJMM-UHFFFAOYSA-N
XLogP6.57
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.28
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile
CID 2856364
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
CID 2253140
(E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6082264
(E)-3-(2-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6091876
3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3823570
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 51045223
3-[4-chloro-2-(trifluoromethyl)anilino]-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5116336
2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 3656043
3-(2,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 949921
(E)-3-(2-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2856066
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 6259817
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile
CID 3737183

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile?
The IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile (CID 4675002) is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile.
What is the SMILES notation for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile?
The canonical SMILES for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile is N#CC(=CNc1ccccc1C(F)(F)F)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile?
The InChIKey is VAVUDKNAHUSJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrF3N3S/c20-14-7-5-12(6-8-14)17-11-27-18(26-17)13(9-24)10-25-16-4-2-1-3-15(16)19(21,22)23/h1-8,10-11,25H.
What are the key properties of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile?
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(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 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile is sourced from PubChem (CID 4675002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).