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

C25H19Cl2NO2S2 — CID 4111455

IUPAC5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)C(=Cc3cc(Cl)ccc3OCc3cccc(Cl)c3)SC2=S)cc1C
InChIInChI=1S/C25H19Cl2NO2S2/c1-15-6-8-21(10-16(15)2)28-24(29)23(32-25(28)31)13-18-12-20(27)7-9-22(18)30-14-17-4-3-5-19(26)11-17/h3-13H,14H2,1-2H3
InChIKeyDOHUFNUGGMLCEL-UHFFFAOYSA-N
MW500.47 g/mol
LogP7.60
Rot. Bonds5

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

5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4111455) has the molecular formula C25H19Cl2NO2S2 and a molecular weight of 500.47 g/mol. Its IUPAC name is 5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4111455
Molecular FormulaC25H19Cl2NO2S2
Molecular Weight500.47 g/mol
Exact Mass499.02
IUPAC Name5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)C(=Cc3cc(Cl)ccc3OCc3cccc(Cl)c3)SC2=S)cc1C
InChIInChI=1S/C25H19Cl2NO2S2/c1-15-6-8-21(10-16(15)2)28-24(29)23(32-25(28)31)13-18-12-20(27)7-9-22(18)30-14-17-4-3-5-19(26)11-17/h3-13H,14H2,1-2H3
InChIKeyDOHUFNUGGMLCEL-UHFFFAOYSA-N
XLogP7.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4071379
(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2297312
5-[(2,4-dichlorophenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4048302
(5Z)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352527
(5E)-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355189
(5Z)-3-(4-bromophenyl)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6251665
(5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719618
2-[2-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 2719577
(5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18773985
(5Z)-5-[[5-chloro-2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6143227
3-[(5E)-5-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 126106495
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719488

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4111455) is 5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)C(=Cc3cc(Cl)ccc3OCc3cccc(Cl)c3)SC2=S)cc1C.
What is the InChIKey of 5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DOHUFNUGGMLCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2NO2S2/c1-15-6-8-21(10-16(15)2)28-24(29)23(32-25(28)31)13-18-12-20(27)7-9-22(18)30-14-17-4-3-5-19(26)11-17/h3-13H,14H2,1-2H3.
What are the key properties of 5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 500.47 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4111455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).