(2E,5Z)-3-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one

C17H15N3O2S2 — CID 18844204

IUPAC(2E,5Z)-3-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
SMILESC=CCOc1ccccc1/C=C1\S/C(=N/c2nccs2)N(C)C1=O
InChIInChI=1S/C17H15N3O2S2/c1-3-9-22-13-7-5-4-6-12(13)11-14-15(21)20(2)17(24-14)19-16-18-8-10-23-16/h3-8,10-11H,1,9H2,2H3/b14-11-,19-17+
InChIKeyLXJMFLDEQKDPLJ-MYRHIGEGSA-N
MW357.46 g/mol
LogP3.94
Rot. Bonds5

About (2E,5Z)-3-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one

(2E,5Z)-3-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (PubChem CID 18844204) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (2E,5Z)-3-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-3-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
PubChem CID18844204
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name(2E,5Z)-3-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
SMILESC=CCOc1ccccc1/C=C1\S/C(=N/c2nccs2)N(C)C1=O
InChIInChI=1S/C17H15N3O2S2/c1-3-9-22-13-7-5-4-6-12(13)11-14-15(21)20(2)17(24-14)19-16-18-8-10-23-16/h3-8,10-11H,1,9H2,2H3/b14-11-,19-17+
InChIKeyLXJMFLDEQKDPLJ-MYRHIGEGSA-N
XLogP3.94
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
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

(2E,5Z)-5-[(2-methoxyphenyl)methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844194
2-[2-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 43862538
(2E,5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844207
(2E,5E)-5-(furan-2-ylmethylidene)-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844230
(2E,5E)-5-[(8-methoxyquinolin-2-yl)methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 42649504
(2E,5Z)-3-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18845317
(2E,5Z)-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-5-[(2-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18845008
(2E,5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844299
(2E,5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844496
(2E,5Z)-3-prop-2-enyl-5-(quinoxalin-5-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 91901798
(2E,5Z)-3-methyl-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844210
3-[4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862158

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-3-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-3-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (CID 18844204) is (2E,5Z)-3-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-3-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-3-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is C=CCOc1ccccc1/C=C1\S/C(=N/c2nccs2)N(C)C1=O.
What is the InChIKey of (2E,5Z)-3-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
The InChIKey is LXJMFLDEQKDPLJ-MYRHIGEGSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c1-3-9-22-13-7-5-4-6-12(13)11-14-15(21)20(2)17(24-14)19-16-18-8-10-23-16/h3-8,10-11H,1,9H2,2H3/b14-11-,19-17+.
What are the key properties of (2E,5Z)-3-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
(2E,5Z)-3-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one has a molecular weight of 357.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-3-methyl-5-[(2-prop-2-enoxyphenyl)methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 18844204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).