(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile

C21H18ClN3S — CID 6259817

IUPAC(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile
SMILESCC(C)c1ccccc1N/C=C(\C#N)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C21H18ClN3S/c1-14(2)18-5-3-4-6-19(18)24-12-16(11-23)21-25-20(13-26-21)15-7-9-17(22)10-8-15/h3-10,12-14,24H,1-2H3/b16-12+
InChIKeyHMFBSJQPUWBFMI-FOWTUZBSSA-N
MW379.92 g/mol
LogP6.56
Rot. Bonds5

About (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile

(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile (PubChem CID 6259817) has the molecular formula C21H18ClN3S and a molecular weight of 379.92 g/mol. Its IUPAC name is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile
PubChem CID6259817
Molecular FormulaC21H18ClN3S
Molecular Weight379.92 g/mol
Exact Mass379.09
IUPAC Name(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile
SMILESCC(C)c1ccccc1N/C=C(\C#N)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C21H18ClN3S/c1-14(2)18-5-3-4-6-19(18)24-12-16(11-23)21-25-20(13-26-21)15-7-9-17(22)10-8-15/h3-10,12-14,24H,1-2H3/b16-12+
InChIKeyHMFBSJQPUWBFMI-FOWTUZBSSA-N
XLogP6.56
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.92
LogP ≤ 56.56
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

2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 3656043
(E)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 1415314
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[(2-methylquinolin-8-yl)amino]prop-2-enenitrile
CID 1417741
(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253295
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile
CID 2856364
(E)-3-(2-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6091876
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile
CID 6000411
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,5-dimethoxyanilino)prop-2-enenitrile
CID 3480544
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile
CID 3737183
3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3823570
3-(5-chloro-2-methoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3730153
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
CID 2253140

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile (CID 6259817) is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile is CC(C)c1ccccc1N/C=C(\C#N)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile?
The InChIKey is HMFBSJQPUWBFMI-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H18ClN3S/c1-14(2)18-5-3-4-6-19(18)24-12-16(11-23)21-25-20(13-26-21)15-7-9-17(22)10-8-15/h3-10,12-14,24H,1-2H3/b16-12+.
What are the key properties of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile?
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile has a molecular weight of 379.92 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-propan-2-ylanilino)prop-2-enenitrile is sourced from PubChem (CID 6259817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).