(5Z)-2-(4-ethylphenyl)imino-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one

C28H26N2O2S — CID 137021079

IUPAC(5Z)-2-(4-ethylphenyl)imino-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1
InChIInChI=1S/C28H26N2O2S/c1-3-8-23-17-22(13-16-25(23)32-19-21-9-6-5-7-10-21)18-26-27(31)30-28(33-26)29-24-14-11-20(4-2)12-15-24/h3,5-7,9-18H,1,4,8,19H2,2H3,(H,29,30,31)/b26-18-
InChIKeyCOGSLMPZLXJSCS-ITYLOYPMSA-N
MW454.60 g/mol
LogP6.45
Rot. Bonds8

About (5Z)-2-(4-ethylphenyl)imino-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-ethylphenyl)imino-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137021079) has the molecular formula C28H26N2O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is (5Z)-2-(4-ethylphenyl)imino-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-ethylphenyl)imino-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137021079
Molecular FormulaC28H26N2O2S
Molecular Weight454.60 g/mol
Exact Mass454.17
IUPAC Name(5Z)-2-(4-ethylphenyl)imino-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESC=CCc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1
InChIInChI=1S/C28H26N2O2S/c1-3-8-23-17-22(13-16-25(23)32-19-21-9-6-5-7-10-21)18-26-27(31)30-28(33-26)29-24-14-11-20(4-2)12-15-24/h3,5-7,9-18H,1,4,8,19H2,2H3,(H,29,30,31)/b26-18-
InChIKeyCOGSLMPZLXJSCS-ITYLOYPMSA-N
XLogP6.45
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137044011
(5Z)-2-(4-ethylphenyl)imino-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137021425
(5E)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135900936
(5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137071096
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135733044
4-[[2-ethoxy-4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 135810541
4-[[2-ethoxy-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137060762
5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135482982
(5Z)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137060763
(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137044048
(5E)-5-[[3-ethoxy-4-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137070832
5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135531938

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-ethylphenyl)imino-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-ethylphenyl)imino-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137021079) is (5Z)-2-(4-ethylphenyl)imino-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-ethylphenyl)imino-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-ethylphenyl)imino-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2\S/C(=N/c3ccc(CC)cc3)NC2=O)ccc1OCc1ccccc1.
What is the InChIKey of (5Z)-2-(4-ethylphenyl)imino-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is COGSLMPZLXJSCS-ITYLOYPMSA-N. The full InChI is InChI=1S/C28H26N2O2S/c1-3-8-23-17-22(13-16-25(23)32-19-21-9-6-5-7-10-21)18-26-27(31)30-28(33-26)29-24-14-11-20(4-2)12-15-24/h3,5-7,9-18H,1,4,8,19H2,2H3,(H,29,30,31)/b26-18-.
What are the key properties of (5Z)-2-(4-ethylphenyl)imino-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-ethylphenyl)imino-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 454.60 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-ethylphenyl)imino-5-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137021079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).