(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile

C18H11BrClN3S — CID 2856364

IUPAC(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccccc1Cl)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H11BrClN3S/c19-14-7-5-12(6-8-14)17-11-24-18(23-17)13(9-21)10-22-16-4-2-1-3-15(16)20/h1-8,10-11,22H/b13-10+
InChIKeyHUGRLSQSZGIEMN-JLHYYAGUSA-N
MW416.73 g/mol
LogP6.20
Rot. Bonds4

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

(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile (PubChem CID 2856364) has the molecular formula C18H11BrClN3S and a molecular weight of 416.73 g/mol. Its IUPAC name is (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile
PubChem CID2856364
Molecular FormulaC18H11BrClN3S
Molecular Weight416.73 g/mol
Exact Mass414.95
IUPAC Name(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccccc1Cl)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C18H11BrClN3S/c19-14-7-5-12(6-8-14)17-11-24-18(23-17)13(9-21)10-22-16-4-2-1-3-15(16)20/h1-8,10-11,22H/b13-10+
InChIKeyHUGRLSQSZGIEMN-JLHYYAGUSA-N
XLogP6.20
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.73
LogP ≤ 56.20
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-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
CID 2253140
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile
CID 4675002
2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(2,3-dichloroanilino)prop-2-enenitrile
CID 3836115
(E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2856361
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 6259817
(E)-3-(2-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6091876
(E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6082264
3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3823570
2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 3656043
3-(4-chloro-2,5-dimethoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3687208
(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-methylquinolin-8-yl)amino]prop-2-enenitrile
CID 1417741

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile (CID 2856364) is (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile is N#C/C(=C\Nc1ccccc1Cl)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile?
The InChIKey is HUGRLSQSZGIEMN-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H11BrClN3S/c19-14-7-5-12(6-8-14)17-11-24-18(23-17)13(9-21)10-22-16-4-2-1-3-15(16)20/h1-8,10-11,22H/b13-10+.
What are the key properties of (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile?
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile has a molecular weight of 416.73 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile is sourced from PubChem (CID 2856364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).