3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

C20H17N3S — CID 3823570

IUPAC3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCc1ccccc1NC=C(C#N)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H17N3S/c1-2-15-8-6-7-11-18(15)22-13-17(12-21)20-23-19(14-24-20)16-9-4-3-5-10-16/h3-11,13-14,22H,2H2,1H3
InChIKeyHNZIBDQPXKNZAS-UHFFFAOYSA-N
MW331.44 g/mol
LogP5.35
Rot. Bonds5

About 3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 3823570) has the molecular formula C20H17N3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID3823570
Molecular FormulaC20H17N3S
Molecular Weight331.44 g/mol
Exact Mass331.11
IUPAC Name3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCc1ccccc1NC=C(C#N)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H17N3S/c1-2-15-8-6-7-11-18(15)22-13-17(12-21)20-23-19(14-24-20)16-9-4-3-5-10-16/h3-11,13-14,22H,2H2,1H3
InChIKeyHNZIBDQPXKNZAS-UHFFFAOYSA-N
XLogP5.35
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.35
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
(E)-3-(2-ethylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811777
(E)-3-(2-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6091876
2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-ethylanilino)prop-2-enenitrile
CID 3361406
2-(4-phenyl-1,3-thiazol-2-yl)-3-(2-propan-2-ylanilino)prop-2-enenitrile
CID 3656043
3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3849433
2-[[2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzamide
CID 4257389
3-(2,4-dimethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3716941
(E)-3-(2-nitroanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2856066
(Z)-3-(2,3-dimethylanilino)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558454
3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3721609
3-(2,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 949921

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 3823570) is 3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is CCc1ccccc1NC=C(C#N)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is HNZIBDQPXKNZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3S/c1-2-15-8-6-7-11-18(15)22-13-17(12-21)20-23-19(14-24-20)16-9-4-3-5-10-16/h3-11,13-14,22H,2H2,1H3.
What are the key properties of 3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?
3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 331.44 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3823570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).