ethyl 2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetate

C26H28N2O5S — CID 137021386

IUPACethyl 2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetate
SMILESC=CCc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)cc(OC)c1OCC(=O)OCC
InChIInChI=1S/C26H28N2O5S/c1-5-8-19-13-18(14-21(31-4)24(19)33-16-23(29)32-7-3)15-22-25(30)28-26(34-22)27-20-11-9-17(6-2)10-12-20/h5,9-15H,1,6-8,16H2,2-4H3,(H,27,28,30)/b22-15-
InChIKeyLZSJRIAAYZBQTO-JCMHNJIXSA-N
MW480.59 g/mol
LogP4.82
Rot. Bonds10

About ethyl 2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetate

ethyl 2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetate (PubChem CID 137021386) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetate
PubChem CID137021386
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Nameethyl 2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetate
SMILESC=CCc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)cc(OC)c1OCC(=O)OCC
InChIInChI=1S/C26H28N2O5S/c1-5-8-19-13-18(14-21(31-4)24(19)33-16-23(29)32-7-3)15-22-25(30)28-26(34-22)27-20-11-9-17(6-2)10-12-20/h5,9-15H,1,6-8,16H2,2-4H3,(H,27,28,30)/b22-15-
InChIKeyLZSJRIAAYZBQTO-JCMHNJIXSA-N
XLogP4.82
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137021425
2-[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-prop-2-enylphenoxy]acetic acid
CID 137118329
2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetic acid
CID 137118316
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137020840
ethyl 2-[2-bromo-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137051198
2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 137044338
(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080136
ethyl 2-[2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137035923
(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137073454
(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135708622
ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135399344
2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135547302

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetate (CID 137021386) is ethyl 2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetate is C=CCc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)cc(OC)c1OCC(=O)OCC.
What is the InChIKey of ethyl 2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetate?
The InChIKey is LZSJRIAAYZBQTO-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-5-8-19-13-18(14-21(31-4)24(19)33-16-23(29)32-7-3)15-22-25(30)28-26(34-22)27-20-11-9-17(6-2)10-12-20/h5,9-15H,1,6-8,16H2,2-4H3,(H,27,28,30)/b22-15-.
What are the key properties of ethyl 2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetate?
ethyl 2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetate has a molecular weight of 480.59 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-6-prop-2-enylphenoxy]acetate is sourced from PubChem (CID 137021386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).