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

C20H16ClN3O2S — CID 9486550

IUPAC2-[4-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESCCN1C(=O)/C(=C\c2ccc(OCC#N)cc2)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C20H16ClN3O2S/c1-2-24-19(25)18(12-14-6-8-17(9-7-14)26-11-10-22)27-20(24)23-16-5-3-4-15(21)13-16/h3-9,12-13H,2,11H2,1H3/b18-12+,23-20-
InChIKeyFHXHRRLVJHFRKB-INNVFMJMSA-N
MW397.89 g/mol
LogP4.87
Rot. Bonds5

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

2-[4-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 9486550) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is 2-[4-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
PubChem CID9486550
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Name2-[4-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESCCN1C(=O)/C(=C\c2ccc(OCC#N)cc2)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C20H16ClN3O2S/c1-2-24-19(25)18(12-14-6-8-17(9-7-14)26-11-10-22)27-20(24)23-16-5-3-4-15(21)13-16/h3-9,12-13H,2,11H2,1H3/b18-12+,23-20-
InChIKeyFHXHRRLVJHFRKB-INNVFMJMSA-N
XLogP4.87
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.87
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

2-[4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 4264773
2-[3-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 9486505
3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846312
2-[4-[(E)-[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 9486699
(5E)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484688
(5Z)-2-(3,4-dimethylphenyl)imino-5-[(4-ethoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidin-4-one
CID 8990602
(5E)-2-(3-chlorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9486384
(5Z)-3-ethyl-2-(3-hydroxyphenyl)imino-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 27436472
methyl 3-[[3-ethyl-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5170954
(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-1,3-thiazolidin-4-one
CID 126024707
(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486703
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126236270

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (CID 9486550) is 2-[4-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is CCN1C(=O)/C(=C\c2ccc(OCC#N)cc2)S/C1=N\c1cccc(Cl)c1.
What is the InChIKey of 2-[4-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is FHXHRRLVJHFRKB-INNVFMJMSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-2-24-19(25)18(12-14-6-8-17(9-7-14)26-11-10-22)27-20(24)23-16-5-3-4-15(21)13-16/h3-9,12-13H,2,11H2,1H3/b18-12+,23-20-.
What are the key properties of 2-[4-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
2-[4-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 397.89 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 9486550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).