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

C19H16N2S2 — CID 5345054

IUPAC(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C/c3sccc3C)n2)cc1C
InChIInChI=1S/C19H16N2S2/c1-12-4-5-15(8-14(12)3)17-11-23-19(21-17)16(10-20)9-18-13(2)6-7-22-18/h4-9,11H,1-3H3/b16-9+
InChIKeyWILLOQBJQOPNTM-CXUHLZMHSA-N
MW336.49 g/mol
LogP5.86
Rot. Bonds3

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

(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile (PubChem CID 5345054) has the molecular formula C19H16N2S2 and a molecular weight of 336.49 g/mol. Its IUPAC name is (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
PubChem CID5345054
Molecular FormulaC19H16N2S2
Molecular Weight336.49 g/mol
Exact Mass336.08
IUPAC Name(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C/c3sccc3C)n2)cc1C
InChIInChI=1S/C19H16N2S2/c1-12-4-5-15(8-14(12)3)17-11-23-19(21-17)16(10-20)9-18-13(2)6-7-22-18/h4-9,11H,1-3H3/b16-9+
InChIKeyWILLOQBJQOPNTM-CXUHLZMHSA-N
XLogP5.86
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.49
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 5345070
(Z)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 5339878
(Z)-3-(4-bromophenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558351
(E)-3-(3,4-dimethylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 52643567
(Z)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 7121393
(Z)-3-(3,5-dimethylanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2870730
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135657870
(Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 7121298
3-(4-bromoanilino)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4527663
(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
CID 86261470
(E)-3-(3-methylthiophen-2-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6243793
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-methylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile (CID 5345054) is (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile is Cc1ccc(-c2csc(/C(C#N)=C/c3sccc3C)n2)cc1C.
What is the InChIKey of (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is WILLOQBJQOPNTM-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H16N2S2/c1-12-4-5-15(8-14(12)3)17-11-23-19(21-17)16(10-20)9-18-13(2)6-7-22-18/h4-9,11H,1-3H3/b16-9+.
What are the key properties of (E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile?
(E)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 336.49 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-methylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5345054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).