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

C25H19Cl2NO2S2 — CID 4071379

IUPAC5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)C(=Cc3ccccc3OCc3ccc(Cl)cc3Cl)SC2=S)cc1C
InChIInChI=1S/C25H19Cl2NO2S2/c1-15-7-10-20(11-16(15)2)28-24(29)23(32-25(28)31)12-17-5-3-4-6-22(17)30-14-18-8-9-19(26)13-21(18)27/h3-13H,14H2,1-2H3
InChIKeyPHIYTEDVZDWXPZ-UHFFFAOYSA-N
MW500.47 g/mol
LogP7.60
Rot. Bonds5

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

5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4071379) has the molecular formula C25H19Cl2NO2S2 and a molecular weight of 500.47 g/mol. Its IUPAC name is 5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4071379
Molecular FormulaC25H19Cl2NO2S2
Molecular Weight500.47 g/mol
Exact Mass499.02
IUPAC Name5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)C(=Cc3ccccc3OCc3ccc(Cl)cc3Cl)SC2=S)cc1C
InChIInChI=1S/C25H19Cl2NO2S2/c1-15-7-10-20(11-16(15)2)28-24(29)23(32-25(28)31)12-17-5-3-4-6-22(17)30-14-18-8-9-19(26)13-21(18)27/h3-13H,14H2,1-2H3
InChIKeyPHIYTEDVZDWXPZ-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

3-[5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4268715
5-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4111455
(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylpyrrol-1-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126200223
(5Z)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347943
5-[(2,4-dichlorophenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4048302
2-[2-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 2719577
(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18772533
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514517
(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334892
(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334320
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719488
(5Z)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650380

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4071379) is 5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)C(=Cc3ccccc3OCc3ccc(Cl)cc3Cl)SC2=S)cc1C.
What is the InChIKey of 5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PHIYTEDVZDWXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2NO2S2/c1-15-7-10-20(11-16(15)2)28-24(29)23(32-25(28)31)12-17-5-3-4-6-22(17)30-14-18-8-9-19(26)13-21(18)27/h3-13H,14H2,1-2H3.
What are the key properties of 5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[2-[(2,4-dichlorophenyl)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-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4071379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).