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

C18H13N3O2S — CID 135641352

IUPAC2-[2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1/C=C1/S/C(=N\c2ccccc2)NC1=O
InChIInChI=1S/C18H13N3O2S/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/h1-9,12H,11H2,(H,20,21,22)/b16-12+
InChIKeyFOYBTEQJCDIYCP-FOWTUZBSSA-N
MW335.39 g/mol
LogP3.48
Rot. Bonds4

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

2-[2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile (PubChem CID 135641352) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-[2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
PubChem CID135641352
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name2-[2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1/C=C1/S/C(=N\c2ccccc2)NC1=O
InChIInChI=1S/C18H13N3O2S/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/h1-9,12H,11H2,(H,20,21,22)/b16-12+
InChIKeyFOYBTEQJCDIYCP-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 ≤ 500335.39
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-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 137044393
(5Z)-2-(4-methylphenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137074513
(5Z)-2-(4-chlorophenyl)imino-5-[(2-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137075046
2-[2-[(E)-(2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 136823782
2-[2-ethoxy-4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 136691578
2-[2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 2858945
(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137137178
(5E)-2-(4-bromophenyl)imino-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063676
4-[[2-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 135494947
2-[2-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135502733
5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135473878
2-[2-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135627102

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile (CID 135641352) is 2-[2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(E)-(4-oxo-2-phenylimino-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)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
The InChIKey is FOYBTEQJCDIYCP-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H13N3O2S/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/h1-9,12H,11H2,(H,20,21,22)/b16-12+.
What are the key properties of 2-[2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile?
2-[2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile has a molecular weight of 335.39 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)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 135641352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).