[2-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

C21H18ClNO5S3 — CID 2175432

IUPAC[2-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESC=CCN1C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(OCC)c2)SC1=S
InChIInChI=1S/C21H18ClNO5S3/c1-3-11-23-20(24)19(30-21(23)29)13-14-5-10-17(18(12-14)27-4-2)28-31(25,26)16-8-6-15(22)7-9-16/h3,5-10,12-13H,1,4,11H2,2H3/b19-13+
InChIKeyWBFGAPCKENIJLC-CPNJWEJPSA-N
MW496.03 g/mol
LogP4.89
Rot. Bonds8

About [2-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

[2-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 2175432) has the molecular formula C21H18ClNO5S3 and a molecular weight of 496.03 g/mol. Its IUPAC name is [2-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID2175432
Molecular FormulaC21H18ClNO5S3
Molecular Weight496.03 g/mol
Exact Mass495.00
IUPAC Name[2-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate
SMILESC=CCN1C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(OCC)c2)SC1=S
InChIInChI=1S/C21H18ClNO5S3/c1-3-11-23-20(24)19(30-21(23)29)13-14-5-10-17(18(12-14)27-4-2)28-31(25,26)16-8-6-15(22)7-9-16/h3,5-10,12-13H,1,4,11H2,2H3/b19-13+
InChIKeyWBFGAPCKENIJLC-CPNJWEJPSA-N
XLogP4.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate 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

(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351315
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3108818
5-[[4-[3-(2-chlorophenoxy)propoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907319
(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44806929
(5Z)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96867557
[2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] furan-2-carboxylate
CID 2935672
[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] benzenesulfonate
CID 2271381
[4-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126074182
2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1327381
5-[(3-bromo-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2854390
[4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126091610
N-(3,4-dimethylphenyl)-2-[2-ethoxy-4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 73382249

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate (CID 2175432) is [2-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is C=CCN1C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(OCC)c2)SC1=S.
What is the InChIKey of [2-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is WBFGAPCKENIJLC-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H18ClNO5S3/c1-3-11-23-20(24)19(30-21(23)29)13-14-5-10-17(18(12-14)27-4-2)28-31(25,26)16-8-6-15(22)7-9-16/h3,5-10,12-13H,1,4,11H2,2H3/b19-13+.
What are the key properties of [2-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate?
[2-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 496.03 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 2175432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).