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

C19H10BrClF3N3S — CID 51045223

IUPAC(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccc(Cl)c(C(F)(F)F)c1)c1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C19H10BrClF3N3S/c20-13-3-1-2-11(6-13)17-10-28-18(27-17)12(8-25)9-26-14-4-5-16(21)15(7-14)19(22,23)24/h1-7,9-10,26H/b12-9-
InChIKeyDWIMSAHLAGEYBK-XFXZXTDPSA-N
MW484.73 g/mol
LogP7.22
Rot. Bonds4

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

(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile (PubChem CID 51045223) has the molecular formula C19H10BrClF3N3S and a molecular weight of 484.73 g/mol. Its IUPAC name is (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile
PubChem CID51045223
Molecular FormulaC19H10BrClF3N3S
Molecular Weight484.73 g/mol
Exact Mass482.94
IUPAC Name(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccc(Cl)c(C(F)(F)F)c1)c1nc(-c2cccc(Br)c2)cs1
InChIInChI=1S/C19H10BrClF3N3S/c20-13-3-1-2-11(6-13)17-10-28-18(27-17)12(8-25)9-26-14-4-5-16(21)15(7-14)19(22,23)24/h1-7,9-10,26H/b12-9-
InChIKeyDWIMSAHLAGEYBK-XFXZXTDPSA-N
XLogP7.22
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 57.22
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

(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 2870698
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 4647880
(E)-3-anilino-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223314
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-fluoro-4-methylanilino)prop-2-enenitrile
CID 3753565
3-[4-chloro-3-(trifluoromethyl)anilino]-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3279116
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 3642538
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile
CID 3836115
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyanilino)prop-2-enenitrile
CID 2253162
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chlorophenyl)prop-2-enenitrile
CID 3118456
propan-2-yl 4-[[(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]benzoate
CID 27532541
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2-fluoro-5-methylanilino)prop-2-enenitrile
CID 4060506
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,4-dimethylanilino)prop-2-enenitrile
CID 3800284

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile (CID 51045223) is (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile is N#C/C(=C/Nc1ccc(Cl)c(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-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile?
The InChIKey is DWIMSAHLAGEYBK-XFXZXTDPSA-N. The full InChI is InChI=1S/C19H10BrClF3N3S/c20-13-3-1-2-11(6-13)17-10-28-18(27-17)12(8-25)9-26-14-4-5-16(21)15(7-14)19(22,23)24/h1-7,9-10,26H/b12-9-.
What are the key properties of (Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile?
(Z)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile has a molecular weight of 484.73 g/mol, XLogP of 7.22, 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-[4-chloro-3-(trifluoromethyl)anilino]prop-2-enenitrile is sourced from PubChem (CID 51045223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).