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

C20H16ClN3S — CID 3276582

IUPAC3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(C(C#N)=CNc3ccc(C)c(Cl)c3)n2)cc1
InChIInChI=1S/C20H16ClN3S/c1-13-3-6-15(7-4-13)19-12-25-20(24-19)16(10-22)11-23-17-8-5-14(2)18(21)9-17/h3-9,11-12,23H,1-2H3
InChIKeyVDCKRYGEGLOSNP-UHFFFAOYSA-N
MW365.89 g/mol
LogP6.06
Rot. Bonds4

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

3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3276582) has the molecular formula C20H16ClN3S and a molecular weight of 365.89 g/mol. Its IUPAC name is 3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
PubChem CID3276582
Molecular FormulaC20H16ClN3S
Molecular Weight365.89 g/mol
Exact Mass365.08
IUPAC Name3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
SMILESCc1ccc(-c2csc(C(C#N)=CNc3ccc(C)c(Cl)c3)n2)cc1
InChIInChI=1S/C20H16ClN3S/c1-13-3-6-15(7-4-13)19-12-25-20(24-19)16(10-22)11-23-17-8-5-14(2)18(21)9-17/h3-9,11-12,23H,1-2H3
InChIKeyVDCKRYGEGLOSNP-UHFFFAOYSA-N
XLogP6.06
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.89
LogP ≤ 56.06
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-(3,4-dimethylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 915843
(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
(Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2870730
3-(3-chloroanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4670691
3-(3,4-dimethylanilino)-2-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]prop-2-enenitrile
CID 3843288
3-(4-bromoanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4527663
(E)-3-(3,4-dichloroanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811145
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile
CID 6000411
(E)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dimethylanilino)prop-2-enenitrile
CID 1358230
N-[4-[[(E)-2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]phenyl]acetamide
CID 1352481

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The IUPAC name of 3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3276582) is 3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The canonical SMILES for 3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(-c2csc(C(C#N)=CNc3ccc(C)c(Cl)c3)n2)cc1.
What is the InChIKey of 3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
The InChIKey is VDCKRYGEGLOSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3S/c1-13-3-6-15(7-4-13)19-12-25-20(24-19)16(10-22)11-23-17-8-5-14(2)18(21)9-17/h3-9,11-12,23H,1-2H3.
What are the key properties of 3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?
3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 365.89 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3276582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).