2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile

C17H15BrN2S — CID 560776

IUPAC2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile
SMILESN#CC(=C1CCCCC1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H15BrN2S/c18-14-8-6-13(7-9-14)16-11-21-17(20-16)15(10-19)12-4-2-1-3-5-12/h6-9,11H,1-5H2
InChIKeyRUELNPKPCSHVHG-UHFFFAOYSA-N
MW359.29 g/mol
LogP5.81
Rot. Bonds2

About 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile (PubChem CID 560776) has the molecular formula C17H15BrN2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile
PubChem CID560776
Molecular FormulaC17H15BrN2S
Molecular Weight359.29 g/mol
Exact Mass358.01
IUPAC Name2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile
SMILESN#CC(=C1CCCCC1)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H15BrN2S/c18-14-8-6-13(7-9-14)16-11-21-17(20-16)15(10-19)12-4-2-1-3-5-12/h6-9,11H,1-5H2
InChIKeyRUELNPKPCSHVHG-UHFFFAOYSA-N
XLogP5.81
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.29
LogP ≤ 55.81
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-cyclohexylidene-2-[4-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3-thiazol-2-yl]acetonitrile
CID 9344174
2-cyclopentylidene-2-[4-(1-methyl-2-oxo-3H-indol-5-yl)-1,3-thiazol-2-yl]acetonitrile
CID 9423030
(2E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[(3S)-3-methylcyclohexylidene]acetonitrile
CID 34853359
2-(4-phenyl-1,3-thiazol-2-yl)-2-pyrrolidin-2-ylideneacetonitrile
CID 3661962
2-cyclopentylidene-2-[4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile
CID 9356485
2-cyclopentylidene-2-[4-(1-ethyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]acetonitrile
CID 9356483
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile
CID 135796348
3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4736358
(2Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetonitrile
CID 135576469
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile
CID 135766948
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-naphthalen-1-ylprop-2-enenitrile
CID 5338042
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloroanilino)prop-2-enenitrile
CID 2856364

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile?
The IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile (CID 560776) is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile.
What is the SMILES notation for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile?
The canonical SMILES for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile is N#CC(=C1CCCCC1)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile?
The InChIKey is RUELNPKPCSHVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2S/c18-14-8-6-13(7-9-14)16-11-21-17(20-16)15(10-19)12-4-2-1-3-5-12/h6-9,11H,1-5H2.
What are the key properties of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile?
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile has a molecular weight of 359.29 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-cyclohexylideneacetonitrile is sourced from PubChem (CID 560776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).