3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile

C23H23N3OS — CID 1352525

IUPAC3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(NC=C(C#N)c2nc(-c3ccc(CC(C)C)cc3)cs2)cc1
InChIInChI=1S/C23H23N3OS/c1-16(2)12-17-4-6-18(7-5-17)22-15-28-23(26-22)19(13-24)14-25-20-8-10-21(27-3)11-9-20/h4-11,14-16,25H,12H2,1-3H3
InChIKeyRWHPWIKNSXQUSH-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.99
Rot. Bonds7

About 3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile

3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 1352525) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID1352525
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCOc1ccc(NC=C(C#N)c2nc(-c3ccc(CC(C)C)cc3)cs2)cc1
InChIInChI=1S/C23H23N3OS/c1-16(2)12-17-4-6-18(7-5-17)22-15-28-23(26-22)19(13-24)14-25-20-8-10-21(27-3)11-9-20/h4-11,14-16,25H,12H2,1-3H3
InChIKeyRWHPWIKNSXQUSH-UHFFFAOYSA-N
XLogP5.99
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile
CID 828382
3-(3,4-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3843288
(Z)-3-(4-methoxyanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2057598
2-methylpropyl 4-[[(E)-2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzoate
CID 45029933
propyl 4-[[(E)-2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzoate
CID 45029925
(E)-3-(5-fluoro-2-methylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6000417
3-(2,3-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3760318
(Z)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 18558422
3-(3-fluoroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223317
dimethyl 2-[[2-cyano-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]ethenyl]amino]benzene-1,4-dicarboxylate
CID 1416018
3-(4-ethylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3849433
(Z)-3-(4-butoxyanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253385

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile (CID 1352525) is 3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile is COc1ccc(NC=C(C#N)c2nc(-c3ccc(CC(C)C)cc3)cs2)cc1.
What is the InChIKey of 3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is RWHPWIKNSXQUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-16(2)12-17-4-6-18(7-5-17)22-15-28-23(26-22)19(13-24)14-25-20-8-10-21(27-3)11-9-20/h4-11,14-16,25H,12H2,1-3H3.
What are the key properties of 3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 389.52 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 1352525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).