(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile

C16H16N2S — CID 9342407

IUPAC(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/c2cc(C)c(C)cc2C)n1
InChIInChI=1S/C16H16N2S/c1-10-5-12(3)14(6-11(10)2)7-15(8-17)16-18-13(4)9-19-16/h5-7,9H,1-4H3/b15-7+
InChIKeyAYUZMYPUEDEOJI-VIZOYTHASA-N
MW268.38 g/mol
LogP4.44
Rot. Bonds2

About (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile

(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile (PubChem CID 9342407) has the molecular formula C16H16N2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
PubChem CID9342407
Molecular FormulaC16H16N2S
Molecular Weight268.38 g/mol
Exact Mass268.10
IUPAC Name(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/c2cc(C)c(C)cc2C)n1
InChIInChI=1S/C16H16N2S/c1-10-5-12(3)14(6-11(10)2)7-15(8-17)16-18-13(4)9-19-16/h5-7,9H,1-4H3/b15-7+
InChIKeyAYUZMYPUEDEOJI-VIZOYTHASA-N
XLogP4.44
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 126805931
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136924239
(Z)-3-[2-(2-methylpropoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110538667
(Z)-3-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110536575
(Z)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110534012
(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811112
(Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136926689
(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110535626
(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136822231
(E)-3-(3,4-dichloroanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811145
(E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811344
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-4-ylamino)prop-2-enenitrile
CID 8821609

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile (CID 9342407) is (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile is Cc1csc(/C(C#N)=C/c2cc(C)c(C)cc2C)n1.
What is the InChIKey of (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile?
The InChIKey is AYUZMYPUEDEOJI-VIZOYTHASA-N. The full InChI is InChI=1S/C16H16N2S/c1-10-5-12(3)14(6-11(10)2)7-15(8-17)16-18-13(4)9-19-16/h5-7,9H,1-4H3/b15-7+.
What are the key properties of (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile?
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile has a molecular weight of 268.38 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile is sourced from PubChem (CID 9342407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).