(5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one

C29H30N2O5S — CID 137068553

IUPAC(5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3cccc(C)c3C)NC2=O)ccc1OCc1cc(OC)ccc1OC
InChIInChI=1S/C29H30N2O5S/c1-6-35-26-14-20(10-12-25(26)36-17-21-16-22(33-4)11-13-24(21)34-5)15-27-28(32)31-29(37-27)30-23-9-7-8-18(2)19(23)3/h7-16H,6,17H2,1-5H3,(H,30,31,32)/b27-15-
InChIKeyWCQIIIQMNOKIPE-DICXZTSXSA-N
MW518.64 g/mol
LogP6.19
Rot. Bonds9

About (5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137068553) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137068553
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Name(5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3cccc(C)c3C)NC2=O)ccc1OCc1cc(OC)ccc1OC
InChIInChI=1S/C29H30N2O5S/c1-6-35-26-14-20(10-12-25(26)36-17-21-16-22(33-4)11-13-24(21)34-5)15-27-28(32)31-29(37-27)30-23-9-7-8-18(2)19(23)3/h7-16H,6,17H2,1-5H3,(H,30,31,32)/b27-15-
InChIKeyWCQIIIQMNOKIPE-DICXZTSXSA-N
XLogP6.19
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137036048
2-(2,3-dimethylphenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135481643
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500978
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
CID 135486855
(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080220
2-[4-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid
CID 135941694
(5Z)-2-(2,3-dimethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135518517
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-ethoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135435666
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137069509
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137117381
(5E)-2-(3,4-dimethylphenyl)imino-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118123
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137069971

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 137068553) is (5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3cccc(C)c3C)NC2=O)ccc1OCc1cc(OC)ccc1OC.
What is the InChIKey of (5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is WCQIIIQMNOKIPE-DICXZTSXSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-6-35-26-14-20(10-12-25(26)36-17-21-16-22(33-4)11-13-24(21)34-5)15-27-28(32)31-29(37-27)30-23-9-7-8-18(2)19(23)3/h7-16H,6,17H2,1-5H3,(H,30,31,32)/b27-15-.
What are the key properties of (5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 518.64 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137068553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).