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

C21H18FN3O3S — CID 9485672

IUPAC2-[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESCCOc1cc(/C=C2/S/C(=N\c3ccccc3F)N(C)C2=O)ccc1OCC#N
InChIInChI=1S/C21H18FN3O3S/c1-3-27-18-12-14(8-9-17(18)28-11-10-23)13-19-20(26)25(2)21(29-19)24-16-7-5-4-6-15(16)22/h4-9,12-13H,3,11H2,1-2H3/b19-13+,24-21-
InChIKeyUVAODDGMXHOVQW-ZFGFYEEASA-N
MW411.46 g/mol
LogP4.36
Rot. Bonds6

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

2-[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 9485672) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
PubChem CID9485672
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name2-[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILESCCOc1cc(/C=C2/S/C(=N\c3ccccc3F)N(C)C2=O)ccc1OCC#N
InChIInChI=1S/C21H18FN3O3S/c1-3-27-18-12-14(8-9-17(18)28-11-10-23)13-19-20(26)25(2)21(29-19)24-16-7-5-4-6-15(16)22/h4-9,12-13H,3,11H2,1-2H3/b19-13+,24-21-
InChIKeyUVAODDGMXHOVQW-ZFGFYEEASA-N
XLogP4.36
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.36
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

(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485560
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486781
2-[2-ethoxy-4-[(Z)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetonitrile
CID 56696671
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485816
(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(2-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485639
5-[(3-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 2936569
(5Z)-2-(4-chlorophenyl)imino-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 1228744
2-[4-[(E)-[2-(2,4-difluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
CID 9486068
(5E)-2-(2-fluorophenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485636
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1233236
(5E)-2-(2-fluorophenyl)imino-3-methyl-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485551
ethyl 2-[3-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 9485585

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile (CID 9485672) is 2-[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is CCOc1cc(/C=C2/S/C(=N\c3ccccc3F)N(C)C2=O)ccc1OCC#N.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is UVAODDGMXHOVQW-ZFGFYEEASA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-3-27-18-12-14(8-9-17(18)28-11-10-23)13-19-20(26)25(2)21(29-19)24-16-7-5-4-6-15(16)22/h4-9,12-13H,3,11H2,1-2H3/b19-13+,24-21-.
What are the key properties of 2-[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile?
2-[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 411.46 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(E)-[2-(2-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 9485672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).