(E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile

C16H16N2S — CID 39367275

IUPAC(E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCC(C)(C)c1ccc(/C=C(\C#N)c2nccs2)cc1
InChIInChI=1S/C16H16N2S/c1-16(2,3)14-6-4-12(5-7-14)10-13(11-17)15-18-8-9-19-15/h4-10H,1-3H3/b13-10+
InChIKeyGSWKTPBEBWRPGY-JLHYYAGUSA-N
MW268.38 g/mol
LogP4.50
Rot. Bonds2

About (E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 39367275) has the molecular formula C16H16N2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID39367275
Molecular FormulaC16H16N2S
Molecular Weight268.38 g/mol
Exact Mass268.10
IUPAC Name(E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCC(C)(C)c1ccc(/C=C(\C#N)c2nccs2)cc1
InChIInChI=1S/C16H16N2S/c1-16(2,3)14-6-4-12(5-7-14)10-13(11-17)15-18-8-9-19-15/h4-10H,1-3H3/b13-10+
InChIKeyGSWKTPBEBWRPGY-JLHYYAGUSA-N
XLogP4.50
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 ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile (CID 39367275) is (E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile is CC(C)(C)c1ccc(/C=C(\C#N)c2nccs2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is GSWKTPBEBWRPGY-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H16N2S/c1-16(2,3)14-6-4-12(5-7-14)10-13(11-17)15-18-8-9-19-15/h4-10H,1-3H3/b13-10+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 268.38 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 39367275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).