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

C16H14N2OS — CID 649354

IUPAC2-cyclopentylidene-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CC(=C1CCCC1)c1nc(-c2ccccc2O)cs1
InChIInChI=1S/C16H14N2OS/c17-9-13(11-5-1-2-6-11)16-18-14(10-20-16)12-7-3-4-8-15(12)19/h3-4,7-8,10,19H,1-2,5-6H2
InChIKeyTWHDANXBCWCHBY-UHFFFAOYSA-N
MW282.37 g/mol
LogP4.37
Rot. Bonds2

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

2-cyclopentylidene-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 649354) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-cyclopentylidene-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-cyclopentylidene-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID649354
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name2-cyclopentylidene-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CC(=C1CCCC1)c1nc(-c2ccccc2O)cs1
InChIInChI=1S/C16H14N2OS/c17-9-13(11-5-1-2-6-11)16-18-14(10-20-16)12-7-3-4-8-15(12)19/h3-4,7-8,10,19H,1-2,5-6H2
InChIKeyTWHDANXBCWCHBY-UHFFFAOYSA-N
XLogP4.37
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 54.37
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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Related Compounds

2-(2-Amino-1,3-thiazol-4-yl)phenol
CID 605966
3-[2-(3-Hydroxyphenyl)-1,3-thiazol-4-yl]phenol
CID 25093377
pulicatin F
CID 136054961
4-(2-Methyl-1,3-thiazol-4-yl)phenol
CID 591743
4-[2-(4-Hydroxyphenyl)-1,3-thiazol-4-yl]phenol
CID 135923569
2-(2-Phenyl-1,3-thiazol-4-yl)phenol
CID 800850
Aeruginaldehyde
CID 136259032
4-(4-Methyl-1,3-thiazol-2-yl)phenol
CID 4962900
3-[2-(4-Hydroxyphenyl)-1,3-thiazol-4-yl]phenol
CID 135899472
(E)-2-(4-(4-hydroxyphenyl)thiazol-2-yl)-3-(4-isopropylphenyl)acrylonitrile
CID 5731419
(2Z)-2-(4-{[1,1'-Biphenyl]-4-YL}-1,3-thiazol-2-YL)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 135419105
(5Z)-5-[[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137632380

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylidene-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-cyclopentylidene-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile (CID 649354) is 2-cyclopentylidene-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-cyclopentylidene-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-cyclopentylidene-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile is N#CC(=C1CCCC1)c1nc(-c2ccccc2O)cs1.
What is the InChIKey of 2-cyclopentylidene-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is TWHDANXBCWCHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c17-9-13(11-5-1-2-6-11)16-18-14(10-20-16)12-7-3-4-8-15(12)19/h3-4,7-8,10,19H,1-2,5-6H2.
What are the key properties of 2-cyclopentylidene-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile?
2-cyclopentylidene-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 282.37 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylidene-2-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 649354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).