5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one

C21H22N2O4S — CID 3424626

IUPAC5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)C(=Cc2cccc(OC)c2OC)S/C1=N\c1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-25-13-12-23-20(24)18(28-21(23)22-16-9-5-4-6-10-16)14-15-8-7-11-17(26-2)19(15)27-3/h4-11,14H,12-13H2,1-3H3/b18-14?,22-21-
InChIKeyURBYKROAQOTYNT-BJYQNKMHSA-N
MW398.48 g/mol
LogP3.95
Rot. Bonds7

About 5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one

5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 3424626) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID3424626
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCOCCN1C(=O)C(=Cc2cccc(OC)c2OC)S/C1=N\c1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-25-13-12-23-20(24)18(28-21(23)22-16-9-5-4-6-10-16)14-15-8-7-11-17(26-2)19(15)27-3/h4-11,14H,12-13H2,1-3H3/b18-14?,22-21-
InChIKeyURBYKROAQOTYNT-BJYQNKMHSA-N
XLogP3.95
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 27003690
3-(2-methoxyethyl)-2-phenylimino-5-[(2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 5204943
(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 11839287
(5Z)-5-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 9485025
3-ethyl-5-[(3-methoxy-2-pentoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 4258753
3-[[2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 6523277
(5E)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 19574986
(5E)-5-[(2-butoxyphenyl)methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 9485001
5-[(4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 3947839
methyl 4-[[5-[(2,3-dimethoxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 1233341
3-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 4179195
5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 5132180

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 3424626) is 5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one is COCCN1C(=O)C(=Cc2cccc(OC)c2OC)S/C1=N\c1ccccc1.
What is the InChIKey of 5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is URBYKROAQOTYNT-BJYQNKMHSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-25-13-12-23-20(24)18(28-21(23)22-16-9-5-4-6-10-16)14-15-8-7-11-17(26-2)19(15)27-3/h4-11,14H,12-13H2,1-3H3/b18-14?,22-21-.
What are the key properties of 5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?
5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 398.48 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3424626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).