5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

C22H22N2O3S — CID 3661389

IUPAC5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(C=C2S/C(=N/c3ccc(C)cc3)N(C)C2=O)cc1OC
InChIInChI=1S/C22H22N2O3S/c1-5-12-27-18-11-8-16(13-19(18)26-4)14-20-21(25)24(3)22(28-20)23-17-9-6-15(2)7-10-17/h5-11,13-14H,1,12H2,2-4H3/b20-14?,23-22+
InChIKeyZPISMYAIZSPSLV-NNDYQBKXSA-N
MW394.50 g/mol
LogP4.80
Rot. Bonds6

About 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one

5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 3661389) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID3661389
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(C=C2S/C(=N/c3ccc(C)cc3)N(C)C2=O)cc1OC
InChIInChI=1S/C22H22N2O3S/c1-5-12-27-18-11-8-16(13-19(18)26-4)14-20-21(25)24(3)22(28-20)23-17-9-6-15(2)7-10-17/h5-11,13-14H,1,12H2,2-4H3/b20-14?,23-22+
InChIKeyZPISMYAIZSPSLV-NNDYQBKXSA-N
XLogP4.80
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 8990801
5-[(3-chloro-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 3840132
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485057
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1233236
(5Z)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2262519
(5E)-2-(4-fluorophenyl)imino-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485904
4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6975028
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 1232044
(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 6066293
2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231974
(5E)-5-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 9484943
5-[(3-methoxy-4-methylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1229073

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 3661389) is 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is C=CCOc1ccc(C=C2S/C(=N/c3ccc(C)cc3)N(C)C2=O)cc1OC.
What is the InChIKey of 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is ZPISMYAIZSPSLV-NNDYQBKXSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-5-12-27-18-11-8-16(13-19(18)26-4)14-20-21(25)24(3)22(28-20)23-17-9-6-15(2)7-10-17/h5-11,13-14H,1,12H2,2-4H3/b20-14?,23-22+.
What are the key properties of 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one?
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 394.50 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3661389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).