(5Z)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C21H22N2O4S — CID 135418605

IUPAC(5Z)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)S2)cc1
InChIInChI=1S/C21H22N2O4S/c1-5-13-6-8-15(9-7-13)22-21-23-20(24)18(28-21)12-14-10-16(25-2)19(27-4)17(11-14)26-3/h6-12H,5H2,1-4H3,(H,22,23,24)/b18-12-
InChIKeyZJEQYWGJESTIPV-PDGQHHTCSA-N
MW398.48 g/mol
LogP4.17
Rot. Bonds6

About (5Z)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 135418605) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (5Z)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID135418605
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(5Z)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)S2)cc1
InChIInChI=1S/C21H22N2O4S/c1-5-13-6-8-15(9-7-13)22-21-23-20(24)18(28-21)12-14-10-16(25-2)19(27-4)17(11-14)26-3/h6-12H,5H2,1-4H3,(H,22,23,24)/b18-12-
InChIKeyZJEQYWGJESTIPV-PDGQHHTCSA-N
XLogP4.17
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 135418605) is (5Z)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)S2)cc1.
What is the InChIKey of (5Z)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is ZJEQYWGJESTIPV-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-5-13-6-8-15(9-7-13)22-21-23-20(24)18(28-21)12-14-10-16(25-2)19(27-4)17(11-14)26-3/h6-12H,5H2,1-4H3,(H,22,23,24)/b18-12-.
What are the key properties of (5Z)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 398.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135418605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).