(5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one

C22H22N2O3S — CID 9484951

IUPAC(5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESC=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N(C)C2=O)cc(OC)c1OC
InChIInChI=1S/C22H22N2O3S/c1-5-9-16-12-15(13-18(26-3)20(16)27-4)14-19-21(25)24(2)22(28-19)23-17-10-7-6-8-11-17/h5-8,10-14H,1,9H2,2-4H3/b19-14+,23-22-
InChIKeyQEFNZOLAQOUPEP-XGHAMVSDSA-N
MW394.50 g/mol
LogP4.67
Rot. Bonds6

About (5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 9484951) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is (5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID9484951
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name(5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESC=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N(C)C2=O)cc(OC)c1OC
InChIInChI=1S/C22H22N2O3S/c1-5-9-16-12-15(13-18(26-3)20(16)27-4)14-19-21(25)24(2)22(28-19)23-17-10-7-6-8-11-17/h5-8,10-14H,1,9H2,2-4H3/b19-14+,23-22-
InChIKeyQEFNZOLAQOUPEP-XGHAMVSDSA-N
XLogP4.67
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 ≤ 54.67
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-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 9484943
(5E)-5-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 9484950
methyl 4-[[(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6184571
methyl 3-[[5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4996984
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 9486853
5-[(3-methoxy-4-methylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1229073
methyl 2-[2-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate
CID 3382227
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 2720807
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 1233236
3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3290712
(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126086742
(5E)-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 6066293

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one (CID 9484951) is (5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one is C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N(C)C2=O)cc(OC)c1OC.
What is the InChIKey of (5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is QEFNZOLAQOUPEP-XGHAMVSDSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-5-9-16-12-15(13-18(26-3)20(16)27-4)14-19-21(25)24(2)22(28-19)23-17-10-7-6-8-11-17/h5-8,10-14H,1,9H2,2-4H3/b19-14+,23-22-.
What are the key properties of (5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one?
(5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 394.50 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 9484951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).