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

C22H22N2O6S — CID 137080577

IUPACmethyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)ccc1OCC(=O)OC
InChIInChI=1S/C22H22N2O6S/c1-4-29-18-11-14(5-10-17(18)30-13-20(25)28-3)12-19-21(26)24-22(31-19)23-15-6-8-16(27-2)9-7-15/h5-12H,4,13H2,1-3H3,(H,23,24,26)/b19-12+
InChIKeyIKYLADFAQRKPQZ-XDHOZWIPSA-N
MW442.49 g/mol
LogP3.54
Rot. Bonds8

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

methyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 137080577) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID137080577
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Namemethyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)ccc1OCC(=O)OC
InChIInChI=1S/C22H22N2O6S/c1-4-29-18-11-14(5-10-17(18)30-13-20(25)28-3)12-19-21(26)24-22(31-19)23-15-6-8-16(27-2)9-7-15/h5-12H,4,13H2,1-3H3,(H,23,24,26)/b19-12+
InChIKeyIKYLADFAQRKPQZ-XDHOZWIPSA-N
XLogP3.54
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl 2-[2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137035923
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135420895
methyl 2-[2-iodo-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137080883
2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 137060807
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080220
(5Z)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137069530
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137137180
N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 137051023
methyl 2-[2-bromo-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137034535
methyl 2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 137050782
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137069509
ethyl 2-[2-bromo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137051198

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 137080577) is methyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is IKYLADFAQRKPQZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-4-29-18-11-14(5-10-17(18)30-13-20(25)28-3)12-19-21(26)24-22(31-19)23-15-6-8-16(27-2)9-7-15/h5-12H,4,13H2,1-3H3,(H,23,24,26)/b19-12+.
What are the key properties of methyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
methyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 442.49 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-ethoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 137080577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).