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

C21H19N3O3S — CID 4264773

IUPAC2-[4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESCOCCN1C(=O)C(=Cc2ccc(OCC#N)cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C21H19N3O3S/c1-26-14-12-24-20(25)19(28-21(24)23-17-5-3-2-4-6-17)15-16-7-9-18(10-8-16)27-13-11-22/h2-10,15H,12-14H2,1H3/b19-15?,23-21-
InChIKeyKELLSZLJJLWZMZ-BIPJEGOZSA-N
MW393.47 g/mol
LogP3.84
Rot. Bonds7

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

2-[4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 4264773) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
PubChem CID4264773
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-[4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESCOCCN1C(=O)C(=Cc2ccc(OCC#N)cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C21H19N3O3S/c1-26-14-12-24-20(25)19(28-21(24)23-17-5-3-2-4-6-17)15-16-7-9-18(10-8-16)27-13-11-22/h2-10,15H,12-14H2,1H3/b19-15?,23-21-
InChIKeyKELLSZLJJLWZMZ-BIPJEGOZSA-N
XLogP3.84
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-[(4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 3947839
3-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 4179195
(5Z)-3-(2-methoxyethyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126235077
2-[4-[(E)-[2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 9486550
N-(4-fluorophenyl)-2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 6254716
methyl 2-[4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4207830
2-[2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 56696671
(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 6109591
(5E)-3-(2-methoxyethyl)-5-[(5-methyl-1-phenylpyrrol-3-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 50857395
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 27003690
2-[2-methoxy-4-[[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 4561595
(5E)-3-ethyl-5-[(4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 9484688

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (CID 4264773) is 2-[4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is COCCN1C(=O)C(=Cc2ccc(OCC#N)cc2)S/C1=N\c1ccccc1.
What is the InChIKey of 2-[4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is KELLSZLJJLWZMZ-BIPJEGOZSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-26-14-12-24-20(25)19(28-21(24)23-17-5-3-2-4-6-17)15-16-7-9-18(10-8-16)27-13-11-22/h2-10,15H,12-14H2,1H3/b19-15?,23-21-.
What are the key properties of 2-[4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
2-[4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 393.47 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 4264773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).