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

C19H13F2N3O2S — CID 9486068

IUPAC2-[4-[(E)-[2-(2,4-difluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESCN1C(=O)/C(=C\c2ccc(OCC#N)cc2)S/C1=N/c1ccc(F)cc1F
InChIInChI=1S/C19H13F2N3O2S/c1-24-18(25)17(10-12-2-5-14(6-3-12)26-9-8-22)27-19(24)23-16-7-4-13(20)11-15(16)21/h2-7,10-11H,9H2,1H3/b17-10+,23-19+
InChIKeyCZEAAXODGUZOAY-IOCNEMAKSA-N
MW385.40 g/mol
LogP4.10
Rot. Bonds4

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

2-[4-[(E)-[2-(2,4-difluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 9486068) has the molecular formula C19H13F2N3O2S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[4-[(E)-[2-(2,4-difluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-[2-(2,4-difluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
PubChem CID9486068
Molecular FormulaC19H13F2N3O2S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name2-[4-[(E)-[2-(2,4-difluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESCN1C(=O)/C(=C\c2ccc(OCC#N)cc2)S/C1=N/c1ccc(F)cc1F
InChIInChI=1S/C19H13F2N3O2S/c1-24-18(25)17(10-12-2-5-14(6-3-12)26-9-8-22)27-19(24)23-16-7-4-13(20)11-15(16)21/h2-7,10-11H,9H2,1H3/b17-10+,23-19+
InChIKeyCZEAAXODGUZOAY-IOCNEMAKSA-N
XLogP4.10
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
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

(5Z)-2-(2,4-difluorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485982
(5E)-5-[(4-chlorophenyl)methylidene]-2-(2,4-difluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9486023
(5E)-2-(2-fluorophenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485636
(5E)-2-(2,4-difluorophenyl)imino-3-methyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8556162
2-[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 9485672
(5E)-2-(2-fluorophenyl)imino-3-methyl-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485551
(5E)-5-[(4-ethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485813
(5E)-2-(2,4-difluorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 9486139
(5Z)-2-(2-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8990680
(5E)-2-(2,4-difluorophenyl)imino-5-(furan-2-ylmethylidene)-3-methyl-1,3-thiazolidin-4-one
CID 9486062
(5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485127
(5E)-2-(4-fluorophenyl)imino-5-[(4-fluorophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485896

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[2-(2,4-difluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-[2-(2,4-difluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (CID 9486068) is 2-[4-[(E)-[2-(2,4-difluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-[2-(2,4-difluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-[2-(2,4-difluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is CN1C(=O)/C(=C\c2ccc(OCC#N)cc2)S/C1=N/c1ccc(F)cc1F.
What is the InChIKey of 2-[4-[(E)-[2-(2,4-difluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is CZEAAXODGUZOAY-IOCNEMAKSA-N. The full InChI is InChI=1S/C19H13F2N3O2S/c1-24-18(25)17(10-12-2-5-14(6-3-12)26-9-8-22)27-19(24)23-16-7-4-13(20)11-15(16)21/h2-7,10-11H,9H2,1H3/b17-10+,23-19+.
What are the key properties of 2-[4-[(E)-[2-(2,4-difluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
2-[4-[(E)-[2-(2,4-difluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 385.40 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[2-(2,4-difluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 9486068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).