(5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C17H11Cl2NO4S — CID 23125331

IUPAC(5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cccc(O)c2O)C(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H11Cl2NO4S/c18-11-5-4-9(6-12(11)19)8-20-16(23)14(25-17(20)24)7-10-2-1-3-13(21)15(10)22/h1-7,21-22H,8H2/b14-7-
InChIKeyGJHYIJNUWXMDSU-AUWJEWJLSA-N
MW396.25 g/mol
LogP4.64
Rot. Bonds3

About (5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 23125331) has the molecular formula C17H11Cl2NO4S and a molecular weight of 396.25 g/mol. Its IUPAC name is (5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID23125331
Molecular FormulaC17H11Cl2NO4S
Molecular Weight396.25 g/mol
Exact Mass394.98
IUPAC Name(5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cccc(O)c2O)C(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H11Cl2NO4S/c18-11-5-4-9(6-12(11)19)8-20-16(23)14(25-17(20)24)7-10-2-1-3-13(21)15(10)22/h1-7,21-22H,8H2/b14-7-
InChIKeyGJHYIJNUWXMDSU-AUWJEWJLSA-N
XLogP4.64
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(2,3-dihydroxyphenyl)methylidene]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 74019929
(5Z)-5-[(2,3-dihydroxyphenyl)methylidene]-3-[(3-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 23125373
5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid
CID 91563841
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124666098
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6305130
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18773308
3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4080383
(5Z)-3-[(4-fluorophenyl)methyl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1229060
(5E)-3-[(4-chlorophenyl)methyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124663635
(5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(4-oxochromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1281967
(5Z)-3-benzyl-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126145138
3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 1235875

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 23125331) is (5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cccc(O)c2O)C(=O)N1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GJHYIJNUWXMDSU-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H11Cl2NO4S/c18-11-5-4-9(6-12(11)19)8-20-16(23)14(25-17(20)24)7-10-2-1-3-13(21)15(10)22/h1-7,21-22H,8H2/b14-7-.
What are the key properties of (5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 396.25 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 23125331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).