3-(3-chloro-4-methoxyphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C26H21Cl2NO4S2 — CID 5084407

IUPAC3-(3-chloro-4-methoxyphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2SC(=S)N(c3ccc(OC)c(Cl)c3)C2=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C26H21Cl2NO4S2/c1-3-32-23-12-16(8-10-22(23)33-15-17-6-4-5-7-19(17)27)13-24-25(30)29(26(34)35-24)18-9-11-21(31-2)20(28)14-18/h4-14H,3,15H2,1-2H3
InChIKeyTWTOWCSEEONHMO-UHFFFAOYSA-N
MW546.50 g/mol
LogP7.39
Rot. Bonds8

About 3-(3-chloro-4-methoxyphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(3-chloro-4-methoxyphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5084407) has the molecular formula C26H21Cl2NO4S2 and a molecular weight of 546.50 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5084407
Molecular FormulaC26H21Cl2NO4S2
Molecular Weight546.50 g/mol
Exact Mass545.03
IUPAC Name3-(3-chloro-4-methoxyphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2SC(=S)N(c3ccc(OC)c(Cl)c3)C2=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C26H21Cl2NO4S2/c1-3-32-23-12-16(8-10-22(23)33-15-17-6-4-5-7-19(17)27)13-24-25(30)29(26(34)35-24)18-9-11-21(31-2)20(28)14-18/h4-14H,3,15H2,1-2H3
InChIKeyTWTOWCSEEONHMO-UHFFFAOYSA-N
XLogP7.39
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719488
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351864
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18772573
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719520
(5Z)-3-(4-acetylphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528233
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837290
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2297184
(5Z)-3-(2-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417719
2-[[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126357167
(5Z)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650380
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3108818
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339688

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5084407) is 3-(3-chloro-4-methoxyphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C=C2SC(=S)N(c3ccc(OC)c(Cl)c3)C2=O)ccc1OCc1ccccc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is TWTOWCSEEONHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2NO4S2/c1-3-32-23-12-16(8-10-22(23)33-15-17-6-4-5-7-19(17)27)13-24-25(30)29(26(34)35-24)18-9-11-21(31-2)20(28)14-18/h4-14H,3,15H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(3-chloro-4-methoxyphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 546.50 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5084407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).