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

C26H21N3S — CID 3849433

IUPAC3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCc1ccc(NC=C(C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
InChIInChI=1S/C26H21N3S/c1-2-19-8-14-24(15-9-19)28-17-23(16-27)26-29-25(18-30-26)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-15,17-18,28H,2H2,1H3
InChIKeyWHGVWFVYHVTBRT-UHFFFAOYSA-N
MW407.54 g/mol
LogP7.02
Rot. Bonds6

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

3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3849433) has the molecular formula C26H21N3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID3849433
Molecular FormulaC26H21N3S
Molecular Weight407.54 g/mol
Exact Mass407.15
IUPAC Name3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCCc1ccc(NC=C(C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
InChIInChI=1S/C26H21N3S/c1-2-19-8-14-24(15-9-19)28-17-23(16-27)26-29-25(18-30-26)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-15,17-18,28H,2H2,1H3
InChIKeyWHGVWFVYHVTBRT-UHFFFAOYSA-N
XLogP7.02
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 57.02
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-(4-butylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 23964128
3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3721609
3-(4-butylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 23761158
2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
CID 3832535
(Z)-3-(4-methoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2057598
(Z)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 18558422
(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-ethylanilino)prop-2-enenitrile
CID 6242738
3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3823570
(Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558454
2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
CID 4257389
4-[[(E)-2-cyano-2-(4-phenyl-1,3-thiazol-2-yl)ethenyl]amino]benzamide
CID 741320
(E)-3-(2-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6091876

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3849433) is 3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is CCc1ccc(NC=C(C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1.
What is the InChIKey of 3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is WHGVWFVYHVTBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3S/c1-2-19-8-14-24(15-9-19)28-17-23(16-27)26-29-25(18-30-26)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-15,17-18,28H,2H2,1H3.
What are the key properties of 3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 407.54 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3849433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).