2-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile

C19H18F2N2O2S — CID 9344174

IUPAC2-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile
SMILESCOc1cc(-c2csc(C(C#N)=C3CCCCC3)n2)ccc1OC(F)F
InChIInChI=1S/C19H18F2N2O2S/c1-24-17-9-13(7-8-16(17)25-19(20)21)15-11-26-18(23-15)14(10-22)12-5-3-2-4-6-12/h7-9,11,19H,2-6H2,1H3
InChIKeyPQBFMSDIYZIZGV-UHFFFAOYSA-N
MW376.43 g/mol
LogP5.66
Rot. Bonds5

About 2-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile

2-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile (PubChem CID 9344174) has the molecular formula C19H18F2N2O2S and a molecular weight of 376.43 g/mol. Its IUPAC name is 2-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile
PubChem CID9344174
Molecular FormulaC19H18F2N2O2S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name2-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile
SMILESCOc1cc(-c2csc(C(C#N)=C3CCCCC3)n2)ccc1OC(F)F
InChIInChI=1S/C19H18F2N2O2S/c1-24-17-9-13(7-8-16(17)25-19(20)21)15-11-26-18(23-15)14(10-22)12-5-3-2-4-6-12/h7-9,11,19H,2-6H2,1H3
InChIKeyPQBFMSDIYZIZGV-UHFFFAOYSA-N
XLogP5.66
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.43
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1415860
2-cyclopentylidene-2-[4-(1-methyl-2-oxo-3H-indol-5-yl)-1,3-thiazol-2-yl]acetonitrile
CID 9423030
4-(difluoromethoxy)-3-methoxy-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 2402305
(E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135651694
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 2856278
(E)-3-(2,5-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5335420
3-[2-(difluoromethoxy)anilino]-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 1417260
2-cyclopentylidene-2-[4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile
CID 9356485
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 4153985
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 3744351
(Z)-3-(2,3-dimethoxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 7372474

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile (CID 9344174) is 2-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile is COc1cc(-c2csc(C(C#N)=C3CCCCC3)n2)ccc1OC(F)F.
What is the InChIKey of 2-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is PQBFMSDIYZIZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O2S/c1-24-17-9-13(7-8-16(17)25-19(20)21)15-11-26-18(23-15)14(10-22)12-5-3-2-4-6-12/h7-9,11,19H,2-6H2,1H3.
What are the key properties of 2-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile?
2-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 376.43 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 9344174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).