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

C18H17ClN2S — CID 34853359

IUPAC(2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-3-methylcyclohexylidene]acetonitrile
SMILESC[C@H]1CCC/C(=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)C1
InChIInChI=1S/C18H17ClN2S/c1-12-3-2-4-14(9-12)16(10-20)18-21-17(11-22-18)13-5-7-15(19)8-6-13/h5-8,11-12H,2-4,9H2,1H3/b16-14+/t12-/m0/s1
InChIKeyHVLIURVQVZZHHV-ZLUHGAPXSA-N
MW328.87 g/mol
LogP5.95
Rot. Bonds2

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

(2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-3-methylcyclohexylidene]acetonitrile (PubChem CID 34853359) has the molecular formula C18H17ClN2S and a molecular weight of 328.87 g/mol. Its IUPAC name is (2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-3-methylcyclohexylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-3-methylcyclohexylidene]acetonitrile
PubChem CID34853359
Molecular FormulaC18H17ClN2S
Molecular Weight328.87 g/mol
Exact Mass328.08
IUPAC Name(2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-3-methylcyclohexylidene]acetonitrile
SMILESC[C@H]1CCC/C(=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)C1
InChIInChI=1S/C18H17ClN2S/c1-12-3-2-4-14(9-12)16(10-20)18-21-17(11-22-18)13-5-7-15(19)8-6-13/h5-8,11-12H,2-4,9H2,1H3/b16-14+/t12-/m0/s1
InChIKeyHVLIURVQVZZHHV-ZLUHGAPXSA-N
XLogP5.95
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.87
LogP ≤ 55.95
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

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile
CID 560776
4-(4-chlorophenyl)-N-[(Z)-(3-methylcyclohexylidene)amino]-1,3-thiazol-2-amine
CID 25193525
2-(4-phenyl-1,3-thiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile
CID 3661962
2-cyclopentylidene-2-[4-(1-methyl-2-oxo-3H-indol-5-yl)-1,3-thiazol-2-yl]acetonitrile
CID 9423030
2-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile
CID 9344174
(E)-3-(4-chloroanilino)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2253295
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
CID 6249042
(E)-3-(4-tert-butylphenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18809307
4-(4-chlorophenyl)-N-[(E)-(2-methylcyclohexylidene)amino]-1,3-thiazol-2-amine
CID 52949315
(1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 996347
4-(4-chlorophenyl)-1,3-thiazole-2-carboxamide
CID 10130961
(Z)-3-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7065422

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-3-methylcyclohexylidene]acetonitrile?
The IUPAC name of (2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-3-methylcyclohexylidene]acetonitrile (CID 34853359) is (2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-3-methylcyclohexylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-3-methylcyclohexylidene]acetonitrile?
The canonical SMILES for (2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-3-methylcyclohexylidene]acetonitrile is C[C@H]1CCC/C(=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)C1.
What is the InChIKey of (2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-3-methylcyclohexylidene]acetonitrile?
The InChIKey is HVLIURVQVZZHHV-ZLUHGAPXSA-N. The full InChI is InChI=1S/C18H17ClN2S/c1-12-3-2-4-14(9-12)16(10-20)18-21-17(11-22-18)13-5-7-15(19)8-6-13/h5-8,11-12H,2-4,9H2,1H3/b16-14+/t12-/m0/s1.
What are the key properties of (2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-3-methylcyclohexylidene]acetonitrile?
(2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-3-methylcyclohexylidene]acetonitrile has a molecular weight of 328.87 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-3-methylcyclohexylidene]acetonitrile is sourced from PubChem (CID 34853359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).