3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C21H19N3S — CID 915843

IUPAC3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(C(C#N)=CNc3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C21H19N3S/c1-14-4-7-17(8-5-14)20-13-25-21(24-20)18(11-22)12-23-19-9-6-15(2)16(3)10-19/h4-10,12-13,23H,1-3H3
InChIKeyYRVLMDBOEBXROL-UHFFFAOYSA-N
MW345.47 g/mol
LogP5.71
Rot. Bonds4

About 3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 915843) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID915843
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC Name3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(C(C#N)=CNc3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C21H19N3S/c1-14-4-7-17(8-5-14)20-13-25-21(24-20)18(11-22)12-23-19-9-6-15(2)16(3)10-19/h4-10,12-13,23H,1-3H3
InChIKeyYRVLMDBOEBXROL-UHFFFAOYSA-N
XLogP5.71
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.71
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-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3276582
3-(3,4-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3843288
(Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2870730
(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethylanilino)prop-2-enenitrile
CID 1358230
3-(4-bromoanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4527663
(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253295
3-(4-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3721609
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylanilino)prop-2-enenitrile
CID 828382
N-[4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 4209311
3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4670691
4-[[2-cyano-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]benzenesulfonamide
CID 5215982
(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methoxyanilino)prop-2-enenitrile
CID 6018890

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 915843) is 3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(-c2csc(C(C#N)=CNc3ccc(C)c(C)c3)n2)cc1.
What is the InChIKey of 3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is YRVLMDBOEBXROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3S/c1-14-4-7-17(8-5-14)20-13-25-21(24-20)18(11-22)12-23-19-9-6-15(2)16(3)10-19/h4-10,12-13,23H,1-3H3.
What are the key properties of 3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 345.47 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 915843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).