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

C24H17Cl2NO2S3 — CID 126334944

IUPAC(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCSc1cccc(N2C(=O)/C(=C\c3cccc(OCc4ccc(Cl)cc4Cl)c3)SC2=S)c1
InChIInChI=1S/C24H17Cl2NO2S3/c1-31-20-7-3-5-18(13-20)27-23(28)22(32-24(27)30)11-15-4-2-6-19(10-15)29-14-16-8-9-17(25)12-21(16)26/h2-13H,14H2,1H3/b22-11+
InChIKeyBAWNXEPKNKEYFO-SSDVNMTOSA-N
MW518.51 g/mol
LogP7.70
Rot. Bonds6

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

(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126334944) has the molecular formula C24H17Cl2NO2S3 and a molecular weight of 518.51 g/mol. Its IUPAC name is (5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126334944
Molecular FormulaC24H17Cl2NO2S3
Molecular Weight518.51 g/mol
Exact Mass516.98
IUPAC Name(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCSc1cccc(N2C(=O)/C(=C\c3cccc(OCc4ccc(Cl)cc4Cl)c3)SC2=S)c1
InChIInChI=1S/C24H17Cl2NO2S3/c1-31-20-7-3-5-18(13-20)27-23(28)22(32-24(27)30)11-15-4-2-6-19(10-15)29-14-16-8-9-17(25)12-21(16)26/h2-13H,14H2,1H3/b22-11+
InChIKeyBAWNXEPKNKEYFO-SSDVNMTOSA-N
XLogP7.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.51
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-(1,3-benzodioxol-5-yl)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355084
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348956
(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126341807
(5E)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354395
(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345729
(5Z)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650380
(5Z)-3-(4-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650530
3-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6525905
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351864
(5E)-3-(3-bromophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126203728
ethyl 3-[(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19198839
2-[(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197732

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126334944) is (5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CSc1cccc(N2C(=O)/C(=C\c3cccc(OCc4ccc(Cl)cc4Cl)c3)SC2=S)c1.
What is the InChIKey of (5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BAWNXEPKNKEYFO-SSDVNMTOSA-N. The full InChI is InChI=1S/C24H17Cl2NO2S3/c1-31-20-7-3-5-18(13-20)27-23(28)22(32-24(27)30)11-15-4-2-6-19(10-15)29-14-16-8-9-17(25)12-21(16)26/h2-13H,14H2,1H3/b22-11+.
What are the key properties of (5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 518.51 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126334944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).