ethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate

C22H22N2O6S — CID 1227090

IUPACethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate
SMILES[H]/N=C1\SC(=Cc2ccc(OC)c(OC)c2OC)C(=O)N1c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C22H22N2O6S/c1-5-30-21(26)13-6-9-15(10-7-13)24-20(25)17(31-22(24)23)12-14-8-11-16(27-2)19(29-4)18(14)28-3/h6-12,23H,5H2,1-4H3/b17-12?,23-22-
InChIKeyMFHWCNQQTBGTMX-AKOWGPFBSA-N
MW442.49 g/mol
LogP3.94
Rot. Bonds7

About ethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate

ethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate (PubChem CID 1227090) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is ethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate
PubChem CID1227090
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Nameethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate
SMILES[H]/N=C1\SC(=Cc2ccc(OC)c(OC)c2OC)C(=O)N1c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C22H22N2O6S/c1-5-30-21(26)13-6-9-15(10-7-13)24-20(25)17(31-22(24)23)12-14-8-11-16(27-2)19(29-4)18(14)28-3/h6-12,23H,5H2,1-4H3/b17-12?,23-22-
InChIKeyMFHWCNQQTBGTMX-AKOWGPFBSA-N
XLogP3.94
TPSA98.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
CID 16633457
ethyl 4-[(5Z)-5-(anthracen-9-ylmethylidene)-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
CID 16633477
ethyl 4-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
CID 16633464
ethyl 4-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
CID 16633446
ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate
CID 16633462
ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate
CID 5292862
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 21208604
3-(1,3-benzodioxol-5-yl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 6626231
(5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1309997
ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate
CID 622006
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-imino-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 16633396
ethyl 4-[5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 1383963

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of ethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate (CID 1227090) is ethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate is [H]/N=C1\SC(=Cc2ccc(OC)c(OC)c2OC)C(=O)N1c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is MFHWCNQQTBGTMX-AKOWGPFBSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-5-30-21(26)13-6-9-15(10-7-13)24-20(25)17(31-22(24)23)12-14-8-11-16(27-2)19(29-4)18(14)28-3/h6-12,23H,5H2,1-4H3/b17-12?,23-22-.
What are the key properties of ethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate?
ethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 442.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 1227090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).