(5E)-3-methyl-2-(2-methylphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C21H22N2O2S — CID 9486785

IUPAC(5E)-3-methyl-2-(2-methylphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCOc1ccc(/C=C2/S/C(=N\c3ccccc3C)N(C)C2=O)cc1
InChIInChI=1S/C21H22N2O2S/c1-4-13-25-17-11-9-16(10-12-17)14-19-20(24)23(3)21(26-19)22-18-8-6-5-7-15(18)2/h5-12,14H,4,13H2,1-3H3/b19-14+,22-21-
InChIKeySOEYNYFMMNGPJZ-KLPPEWMLSA-N
MW366.49 g/mol
LogP5.02
Rot. Bonds5

About (5E)-3-methyl-2-(2-methylphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-3-methyl-2-(2-methylphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 9486785) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is (5E)-3-methyl-2-(2-methylphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-methyl-2-(2-methylphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID9486785
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name(5E)-3-methyl-2-(2-methylphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCCOc1ccc(/C=C2/S/C(=N\c3ccccc3C)N(C)C2=O)cc1
InChIInChI=1S/C21H22N2O2S/c1-4-13-25-17-11-9-16(10-12-17)14-19-20(24)23(3)21(26-19)22-18-8-6-5-7-15(18)2/h5-12,14H,4,13H2,1-3H3/b19-14+,22-21-
InChIKeySOEYNYFMMNGPJZ-KLPPEWMLSA-N
XLogP5.02
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5E)-2-(2-fluorophenyl)imino-3-methyl-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485551
(5E)-5-[(4-bromophenyl)methylidene]-3-methyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486839
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-3-methyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486781
4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124654025
(5Z)-2-(2-ethylphenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 8990680
ethyl 2-[3-[(E)-[3-methyl-2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 9486813
(5E)-2-(2-fluorophenyl)imino-3-methyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9485636
(5Z)-2-(2-ethylphenyl)imino-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 8990648
2-(2-methylphenyl)imino-5-[(4-octoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135416660
(5E)-3-methyl-2-(4-methylphenyl)imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9484476
(5E)-2-(3,4-dimethylphenyl)imino-5-[(4-ethoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485177
(5Z)-2-(2,6-dimethylphenyl)imino-5-[(4-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 155511004

Frequently Asked Questions

What is the IUPAC name of (5E)-3-methyl-2-(2-methylphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-methyl-2-(2-methylphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 9486785) is (5E)-3-methyl-2-(2-methylphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-methyl-2-(2-methylphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-methyl-2-(2-methylphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCCOc1ccc(/C=C2/S/C(=N\c3ccccc3C)N(C)C2=O)cc1.
What is the InChIKey of (5E)-3-methyl-2-(2-methylphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is SOEYNYFMMNGPJZ-KLPPEWMLSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-4-13-25-17-11-9-16(10-12-17)14-19-20(24)23(3)21(26-19)22-18-8-6-5-7-15(18)2/h5-12,14H,4,13H2,1-3H3/b19-14+,22-21-.
What are the key properties of (5E)-3-methyl-2-(2-methylphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5E)-3-methyl-2-(2-methylphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 366.49 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-methyl-2-(2-methylphenyl)imino-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 9486785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).