5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid

C18H11Cl2NO6S — CID 91563841

IUPAC5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid
SMILESO=C(O)c1cc(C=C2SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(O)c1O
InChIInChI=1S/C18H11Cl2NO6S/c19-11-2-1-8(4-12(11)20)7-21-16(24)14(28-18(21)27)6-9-3-10(17(25)26)15(23)13(22)5-9/h1-6,22-23H,7H2,(H,25,26)
InChIKeyHXCMIIZKXQNRRP-UHFFFAOYSA-N
MW440.26 g/mol
LogP4.34
Rot. Bonds4

About 5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid

5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid (PubChem CID 91563841) has the molecular formula C18H11Cl2NO6S and a molecular weight of 440.26 g/mol. Its IUPAC name is 5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid.

Molecular Properties

Compound Name5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid
PubChem CID91563841
Molecular FormulaC18H11Cl2NO6S
Molecular Weight440.26 g/mol
Exact Mass438.97
IUPAC Name5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid
SMILESO=C(O)c1cc(C=C2SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(O)c1O
InChIInChI=1S/C18H11Cl2NO6S/c19-11-2-1-8(4-12(11)20)7-21-16(24)14(28-18(21)27)6-9-3-10(17(25)26)15(23)13(22)5-9/h1-6,22-23H,7H2,(H,25,26)
InChIKeyHXCMIIZKXQNRRP-UHFFFAOYSA-N
XLogP4.34
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(5E)-5-[(4-chlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124666098
(5Z)-3-[(3,4-dichlorophenyl)methyl]-5-[(2,3-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 23125331
(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
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 18773325
N-[4-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 6108915
methyl 4-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 124666334
5-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]-2-hydroxybenzoic acid
CID 23125147
2-hydroxy-5-[[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 74019884
2-hydroxy-5-[(Z)-[3-[(4-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 23125144
3-[(3,4-dichlorophenyl)methyl]-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4080383
(5Z)-3-benzyl-5-[(4-fluoro-3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 170309127

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid?
The IUPAC name of 5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid (CID 91563841) is 5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid.
What is the SMILES notation for 5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid?
The canonical SMILES for 5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid is O=C(O)c1cc(C=C2SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)cc(O)c1O.
What is the InChIKey of 5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid?
The InChIKey is HXCMIIZKXQNRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2NO6S/c19-11-2-1-8(4-12(11)20)7-21-16(24)14(28-18(21)27)6-9-3-10(17(25)26)15(23)13(22)5-9/h1-6,22-23H,7H2,(H,25,26).
What are the key properties of 5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid?
5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid has a molecular weight of 440.26 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dihydroxybenzoic acid is sourced from PubChem (CID 91563841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).