(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile

C21H19N3OS — CID 6018890

IUPAC(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
SMILESCOc1cccc(N/C=C(\C#N)c2nc(-c3ccc(C)c(C)c3)cs2)c1
InChIInChI=1S/C21H19N3OS/c1-14-7-8-16(9-15(14)2)20-13-26-21(24-20)17(11-22)12-23-18-5-4-6-19(10-18)25-3/h4-10,12-13,23H,1-3H3/b17-12+
InChIKeyUSSNRIOWICNFMO-SFQUDFHCSA-N
MW361.47 g/mol
LogP5.41
Rot. Bonds5

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

(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile (PubChem CID 6018890) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
PubChem CID6018890
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
SMILESCOc1cccc(N/C=C(\C#N)c2nc(-c3ccc(C)c(C)c3)cs2)c1
InChIInChI=1S/C21H19N3OS/c1-14-7-8-16(9-15(14)2)20-13-26-21(24-20)17(11-22)12-23-18-5-4-6-19(10-18)25-3/h4-10,12-13,23H,1-3H3/b17-12+
InChIKeyUSSNRIOWICNFMO-SFQUDFHCSA-N
XLogP5.41
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.41
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

3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4670691
(Z)-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 18558422
(E)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 2253269
(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethylanilino)prop-2-enenitrile
CID 1358230
3-(3-fluoroanilino)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1223317
(Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2870730
3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 915843
3-(4-bromoanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4527663
3-(1,3-benzodioxol-5-ylamino)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1393145
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile
CID 828382
(E)-3-(3-fluoroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2856013
N-[4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 4209311

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile (CID 6018890) is (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile is COc1cccc(N/C=C(\C#N)c2nc(-c3ccc(C)c(C)c3)cs2)c1.
What is the InChIKey of (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile?
The InChIKey is USSNRIOWICNFMO-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-14-7-8-16(9-15(14)2)20-13-26-21(24-20)17(11-22)12-23-18-5-4-6-19(10-18)25-3/h4-10,12-13,23H,1-3H3/b17-12+.
What are the key properties of (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile?
(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile has a molecular weight of 361.47 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile is sourced from PubChem (CID 6018890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).