2-[2-[(E)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile

C18H19N3O2S — CID 136823782

IUPAC2-[2-[(E)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1/C=C1/S/C(=N\C2CCCCC2)NC1=O
InChIInChI=1S/C18H19N3O2S/c19-10-11-23-15-9-5-4-6-13(15)12-16-17(22)21-18(24-16)20-14-7-2-1-3-8-14/h4-6,9,12,14H,1-3,7-8,11H2,(H,20,21,22)/b16-12+
InChIKeyGCZWJYZHWXWUIO-FOWTUZBSSA-N
MW341.44 g/mol
LogP3.48
Rot. Bonds4

About 2-[2-[(E)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile

2-[2-[(E)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile (PubChem CID 136823782) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[2-[(E)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(E)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
PubChem CID136823782
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name2-[2-[(E)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1/C=C1/S/C(=N\C2CCCCC2)NC1=O
InChIInChI=1S/C18H19N3O2S/c19-10-11-23-15-9-5-4-6-13(15)12-16-17(22)21-18(24-16)20-14-7-2-1-3-8-14/h4-6,9,12,14H,1-3,7-8,11H2,(H,20,21,22)/b16-12+
InChIKeyGCZWJYZHWXWUIO-FOWTUZBSSA-N
XLogP3.48
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 135641352
(5Z)-2-cyclopentylimino-5-[[2-(difluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135753614
2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 2858945
2-[2-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 137044393
(5E)-5-[(2-chlorophenyl)methylidene]-2-cyclopentylimino-1,3-thiazolidin-4-one
CID 136857975
6-[(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]pyridine-2-carbonitrile
CID 136555998
(5Z)-2-(4-chlorophenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137075046
(5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137074513
(5E)-2-cyclopentylimino-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136676797
(5Z)-2-cyclopentylimino-5-[(3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135922813
(5Z)-2-cyclopentylimino-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 135971003
2-cyclopentylimino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135540671

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(E)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile (CID 136823782) is 2-[2-[(E)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(E)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(E)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile is N#CCOc1ccccc1/C=C1/S/C(=N\C2CCCCC2)NC1=O.
What is the InChIKey of 2-[2-[(E)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
The InChIKey is GCZWJYZHWXWUIO-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H19N3O2S/c19-10-11-23-15-9-5-4-6-13(15)12-16-17(22)21-18(24-16)20-14-7-2-1-3-8-14/h4-6,9,12,14H,1-3,7-8,11H2,(H,20,21,22)/b16-12+.
What are the key properties of 2-[2-[(E)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
2-[2-[(E)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile has a molecular weight of 341.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 136823782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).