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

C28H28N2O5S — CID 137036048

IUPAC(5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(OC)c(COc2ccc(/C=C3\S/C(=N/c4cccc(C)c4C)NC3=O)cc2OC)c1
InChIInChI=1S/C28H28N2O5S/c1-17-7-6-8-22(18(17)2)29-28-30-27(31)26(36-28)14-19-9-11-24(25(13-19)34-5)35-16-20-15-21(32-3)10-12-23(20)33-4/h6-15H,16H2,1-5H3,(H,29,30,31)/b26-14-
InChIKeyQXBUGYFIQHLUFU-WGARJPEWSA-N
MW504.61 g/mol
LogP5.80
Rot. Bonds8

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

(5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137036048) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137036048
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC Name(5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(OC)c(COc2ccc(/C=C3\S/C(=N/c4cccc(C)c4C)NC3=O)cc2OC)c1
InChIInChI=1S/C28H28N2O5S/c1-17-7-6-8-22(18(17)2)29-28-30-27(31)26(36-28)14-19-9-11-24(25(13-19)34-5)35-16-20-15-21(32-3)10-12-23(20)33-4/h6-15H,16H2,1-5H3,(H,29,30,31)/b26-14-
InChIKeyQXBUGYFIQHLUFU-WGARJPEWSA-N
XLogP5.80
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.80
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-ethoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137068553
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137117381
(5Z)-2-(2,3-dimethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135518517
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137136507
(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
2-(2,3-dimethylphenyl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135481643
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135844294
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135448811
2-(2,3-dimethylphenyl)imino-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135491592
5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135398991
(5Z)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 16634004

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 137036048) is (5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]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-methoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(OC)c(COc2ccc(/C=C3\S/C(=N/c4cccc(C)c4C)NC3=O)cc2OC)c1.
What is the InChIKey of (5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is QXBUGYFIQHLUFU-WGARJPEWSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-17-7-6-8-22(18(17)2)29-28-30-27(31)26(36-28)14-19-9-11-24(25(13-19)34-5)35-16-20-15-21(32-3)10-12-23(20)33-4/h6-15H,16H2,1-5H3,(H,29,30,31)/b26-14-.
What are the key properties of (5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 504.61 g/mol, XLogP of 5.80, 8 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-methoxyphenyl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137036048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).