ethyl 2-[4-[(Z)-[2-(4-methoxy-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C21H19N3O7S — CID 137036145

IUPACethyl 2-[4-[(Z)-[2-(4-methoxy-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(OC)c([N+](=O)[O-])c3)NC2=O)cc1
InChIInChI=1S/C21H19N3O7S/c1-3-30-19(25)12-31-15-7-4-13(5-8-15)10-18-20(26)23-21(32-18)22-14-6-9-17(29-2)16(11-14)24(27)28/h4-11H,3,12H2,1-2H3,(H,22,23,26)/b18-10-
InChIKeyVABCIHAYNGAKMV-ZDLGFXPLSA-N
MW457.46 g/mol
LogP3.44
Rot. Bonds8

About ethyl 2-[4-[(Z)-[2-(4-methoxy-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[4-[(Z)-[2-(4-methoxy-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 137036145) has the molecular formula C21H19N3O7S and a molecular weight of 457.46 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[2-(4-methoxy-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(Z)-[2-(4-methoxy-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID137036145
Molecular FormulaC21H19N3O7S
Molecular Weight457.46 g/mol
Exact Mass457.09
IUPAC Nameethyl 2-[4-[(Z)-[2-(4-methoxy-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(OC)c([N+](=O)[O-])c3)NC2=O)cc1
InChIInChI=1S/C21H19N3O7S/c1-3-30-19(25)12-31-15-7-4-13(5-8-15)10-18-20(26)23-21(32-18)22-14-6-9-17(29-2)16(11-14)24(27)28/h4-11H,3,12H2,1-2H3,(H,22,23,26)/b18-10-
InChIKeyVABCIHAYNGAKMV-ZDLGFXPLSA-N
XLogP3.44
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137035923
(5E)-2-(4-fluorophenyl)imino-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137034501
(5E)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137050936
(5E)-2-(4-ethoxyphenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137139130
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135420895
2-[4-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 135423622
ethyl 2-[2-bromo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137051198
methyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137080577
(5E)-2-(4-methoxyphenyl)imino-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137051085
2-(4-ethoxyphenyl)imino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522533
ethyl 2-[4-[(E)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137129012
(5Z)-2-(4-ethoxyphenyl)imino-5-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137065025

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-[2-(4-methoxy-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(Z)-[2-(4-methoxy-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 137036145) is ethyl 2-[4-[(Z)-[2-(4-methoxy-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(Z)-[2-(4-methoxy-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(Z)-[2-(4-methoxy-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(OC)c([N+](=O)[O-])c3)NC2=O)cc1.
What is the InChIKey of ethyl 2-[4-[(Z)-[2-(4-methoxy-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is VABCIHAYNGAKMV-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H19N3O7S/c1-3-30-19(25)12-31-15-7-4-13(5-8-15)10-18-20(26)23-21(32-18)22-14-6-9-17(29-2)16(11-14)24(27)28/h4-11H,3,12H2,1-2H3,(H,22,23,26)/b18-10-.
What are the key properties of ethyl 2-[4-[(Z)-[2-(4-methoxy-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
ethyl 2-[4-[(Z)-[2-(4-methoxy-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 457.46 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-[2-(4-methoxy-3-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 137036145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).