(2E)-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylcyclohexylidene)acetonitrile

C18H18N2OS — CID 3150759

IUPAC(2E)-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylcyclohexylidene)acetonitrile
SMILESCC1CCC/C(=C(/C#N)c2nc(-c3ccccc3O)cs2)C1
InChIInChI=1S/C18H18N2OS/c1-12-5-4-6-13(9-12)15(10-19)18-20-16(11-22-18)14-7-2-3-8-17(14)21/h2-3,7-8,11-12,21H,4-6,9H2,1H3/b15-13+
InChIKeyVIHQINBJQKRKRV-FYWRMAATSA-N
MW310.42 g/mol
LogP5.00
Rot. Bonds2

About (2E)-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylcyclohexylidene)acetonitrile

(2E)-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylcyclohexylidene)acetonitrile (PubChem CID 3150759) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is (2E)-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylcyclohexylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylcyclohexylidene)acetonitrile
PubChem CID3150759
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name(2E)-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylcyclohexylidene)acetonitrile
SMILESCC1CCC/C(=C(/C#N)c2nc(-c3ccccc3O)cs2)C1
InChIInChI=1S/C18H18N2OS/c1-12-5-4-6-13(9-12)15(10-19)18-20-16(11-22-18)14-7-2-3-8-17(14)21/h2-3,7-8,11-12,21H,4-6,9H2,1H3/b15-13+
InChIKeyVIHQINBJQKRKRV-FYWRMAATSA-N
XLogP5.00
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.42
LogP ≤ 55.00
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylcyclohexylidene)acetonitrile?
The IUPAC name of (2E)-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylcyclohexylidene)acetonitrile (CID 3150759) is (2E)-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylcyclohexylidene)acetonitrile.
What is the SMILES notation for (2E)-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylcyclohexylidene)acetonitrile?
The canonical SMILES for (2E)-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylcyclohexylidene)acetonitrile is CC1CCC/C(=C(/C#N)c2nc(-c3ccccc3O)cs2)C1.
What is the InChIKey of (2E)-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylcyclohexylidene)acetonitrile?
The InChIKey is VIHQINBJQKRKRV-FYWRMAATSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-12-5-4-6-13(9-12)15(10-19)18-20-16(11-22-18)14-7-2-3-8-17(14)21/h2-3,7-8,11-12,21H,4-6,9H2,1H3/b15-13+.
What are the key properties of (2E)-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylcyclohexylidene)acetonitrile?
(2E)-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylcyclohexylidene)acetonitrile has a molecular weight of 310.42 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-2-(3-methylcyclohexylidene)acetonitrile is sourced from PubChem (CID 3150759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).