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

C20H16BrN3S — CID 2253140

IUPAC(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
SMILESCCc1ccccc1N/C=C(/C#N)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C20H16BrN3S/c1-2-14-5-3-4-6-18(14)23-12-16(11-22)20-24-19(13-25-20)15-7-9-17(21)10-8-15/h3-10,12-13,23H,2H2,1H3/b16-12-
InChIKeyQINLRXOZBOYUSJ-VBKFSLOCSA-N
MW410.34 g/mol
LogP6.11
Rot. Bonds5

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

(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile (PubChem CID 2253140) has the molecular formula C20H16BrN3S and a molecular weight of 410.34 g/mol. Its IUPAC name is (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
PubChem CID2253140
Molecular FormulaC20H16BrN3S
Molecular Weight410.34 g/mol
Exact Mass409.02
IUPAC Name(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
SMILESCCc1ccccc1N/C=C(/C#N)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C20H16BrN3S/c1-2-14-5-3-4-6-18(14)23-12-16(11-22)20-24-19(13-25-20)15-7-9-17(21)10-8-15/h3-10,12-13,23H,2H2,1H3/b16-12-
InChIKeyQINLRXOZBOYUSJ-VBKFSLOCSA-N
XLogP6.11
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.34
LogP ≤ 56.11
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

3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3823570
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile
CID 2856364
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile
CID 4675002
(E)-3-(2-ethylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811777
2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
CID 3361406
2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
CID 4257389
(E)-3-(2-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6091876
(Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558454
(Z)-3-(4-bromoanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 27559043
(E)-3-(4-bromo-2-fluoroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6082264
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-fluoroanilino)prop-2-enenitrile
CID 3737183
(E)-3-(4-bromo-2-methylanilino)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6002891

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile (CID 2253140) is (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile is CCc1ccccc1N/C=C(/C#N)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile?
The InChIKey is QINLRXOZBOYUSJ-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H16BrN3S/c1-2-14-5-3-4-6-18(14)23-12-16(11-22)20-24-19(13-25-20)15-7-9-17(21)10-8-15/h3-10,12-13,23H,2H2,1H3/b16-12-.
What are the key properties of (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile?
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile has a molecular weight of 410.34 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile is sourced from PubChem (CID 2253140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).