ethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C21H19NO4S3 — CID 126336918

IUPACethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2\SC(=S)N(c3cccc(SC)c3)C2=O)cc1
InChIInChI=1S/C21H19NO4S3/c1-3-25-19(23)13-26-16-9-7-14(8-10-16)11-18-20(24)22(21(27)29-18)15-5-4-6-17(12-15)28-2/h4-12H,3,13H2,1-2H3/b18-11-
InChIKeyLYPWOCGLKBTBJC-WQRHYEAKSA-N
MW445.59 g/mol
LogP4.76
Rot. Bonds7

About ethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126336918) has the molecular formula C21H19NO4S3 and a molecular weight of 445.59 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID126336918
Molecular FormulaC21H19NO4S3
Molecular Weight445.59 g/mol
Exact Mass445.05
IUPAC Nameethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2\SC(=S)N(c3cccc(SC)c3)C2=O)cc1
InChIInChI=1S/C21H19NO4S3/c1-3-25-19(23)13-26-16-9-7-14(8-10-16)11-18-20(24)22(21(27)29-18)15-5-4-6-17(12-15)28-2/h4-12H,3,13H2,1-2H3/b18-11-
InChIKeyLYPWOCGLKBTBJC-WQRHYEAKSA-N
XLogP4.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate 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

(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348956
(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354395
ethyl 3-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174558
ethyl 2-[4-[(Z)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126345002
3-[5-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2937521
ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 50873229
(5E)-3-(3-methylsulfanylphenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356413
(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354377
ethyl 2-[4-[(E)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 1494132
2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411225
(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335169
3-[5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 3337634

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126336918) is ethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=C2\SC(=S)N(c3cccc(SC)c3)C2=O)cc1.
What is the InChIKey of ethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is LYPWOCGLKBTBJC-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H19NO4S3/c1-3-25-19(23)13-26-16-9-7-14(8-10-16)11-18-20(24)22(21(27)29-18)15-5-4-6-17(12-15)28-2/h4-12H,3,13H2,1-2H3/b18-11-.
What are the key properties of ethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
ethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 445.59 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-[3-(3-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126336918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).