(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C22H22N2O4S — CID 135708622

IUPAC(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESC=CCc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc(OCC)c1O
InChIInChI=1S/C22H22N2O4S/c1-4-6-15-11-14(12-18(20(15)25)28-5-2)13-19-21(26)24-22(29-19)23-16-7-9-17(27-3)10-8-16/h4,7-13,25H,1,5-6H2,2-3H3,(H,23,24,26)/b19-13+
InChIKeyBOWHMLZCZGZPBR-CPNJWEJPSA-N
MW410.50 g/mol
LogP4.42
Rot. Bonds7

About (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135708622) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135708622
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESC=CCc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc(OCC)c1O
InChIInChI=1S/C22H22N2O4S/c1-4-6-15-11-14(12-18(20(15)25)28-5-2)13-19-21(26)24-22(29-19)23-16-7-9-17(27-3)10-8-16/h4,7-13,25H,1,5-6H2,2-3H3,(H,23,24,26)/b19-13+
InChIKeyBOWHMLZCZGZPBR-CPNJWEJPSA-N
XLogP4.42
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137073454
(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080136
(5Z)-2-(2,3-dimethylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118375
(5E)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137050936
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118957
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
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137079517
(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137138132
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135781806
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135414214
2-[2-methoxy-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-prop-2-enylphenoxy]acetic acid
CID 137118329
(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137020418

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 135708622) is (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2/S/C(=N\c3ccc(OC)cc3)NC2=O)cc(OCC)c1O.
What is the InChIKey of (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is BOWHMLZCZGZPBR-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-4-6-15-11-14(12-18(20(15)25)28-5-2)13-19-21(26)24-22(29-19)23-16-7-9-17(27-3)10-8-16/h4,7-13,25H,1,5-6H2,2-3H3,(H,23,24,26)/b19-13+.
What are the key properties of (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 410.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135708622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).