5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C17H11Cl2NO2S — CID 4085356

IUPAC5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccccc2)C(=O)N1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H11Cl2NO2S/c18-13-7-4-8-14(19)12(13)10-20-16(21)15(23-17(20)22)9-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyWTGNROQMLGDYKU-UHFFFAOYSA-N
MW364.25 g/mol
LogP5.23
Rot. Bonds3

About 5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 4085356) has the molecular formula C17H11Cl2NO2S and a molecular weight of 364.25 g/mol. Its IUPAC name is 5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID4085356
Molecular FormulaC17H11Cl2NO2S
Molecular Weight364.25 g/mol
Exact Mass362.99
IUPAC Name5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccccc2)C(=O)N1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H11Cl2NO2S/c18-13-7-4-8-14(19)12(13)10-20-16(21)15(23-17(20)22)9-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyWTGNROQMLGDYKU-UHFFFAOYSA-N
XLogP5.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.25
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2720046
(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498804
3-[(2,6-dichlorophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4694010
(5E)-3-[(2,6-dichlorophenyl)methyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2719957
(5Z)-5-benzylidene-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2173083
5-[(4-bromophenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3353219
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 5085008
5-benzylidene-3-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1206204
5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2901200
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1499332
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498692
(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6020032

Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 4085356) is 5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccccc2)C(=O)N1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is WTGNROQMLGDYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2NO2S/c18-13-7-4-8-14(19)12(13)10-20-16(21)15(23-17(20)22)9-11-5-2-1-3-6-11/h1-9H,10H2.
What are the key properties of 5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 364.25 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4085356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).