5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C18H11BrClNO4S — CID 1327014

IUPAC5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)SC(=Cc2cc(Br)ccc2O)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H11BrClNO4S/c19-12-3-6-14(22)11(7-12)8-16-17(24)21(18(25)26-16)9-15(23)10-1-4-13(20)5-2-10/h1-8,22H,9H2
InChIKeyXSTZYGCXNNFHAA-UHFFFAOYSA-N
MW452.71 g/mol
LogP4.73
Rot. Bonds4

About 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 1327014) has the molecular formula C18H11BrClNO4S and a molecular weight of 452.71 g/mol. Its IUPAC name is 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID1327014
Molecular FormulaC18H11BrClNO4S
Molecular Weight452.71 g/mol
Exact Mass450.93
IUPAC Name5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)SC(=Cc2cc(Br)ccc2O)C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H11BrClNO4S/c19-12-3-6-14(22)11(7-12)8-16-17(24)21(18(25)26-16)9-15(23)10-1-4-13(20)5-2-10/h1-8,22H,9H2
InChIKeyXSTZYGCXNNFHAA-UHFFFAOYSA-N
XLogP4.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.71
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126370460
(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126275476
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126277597
(5E)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126281253
2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 7321007
(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126225828
(5E)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126352001
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126224732
(5Z)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2,4-dichloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126226337
2-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide
CID 16632143
2-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 16631928
(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1333414

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 1327014) is 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)SC(=Cc2cc(Br)ccc2O)C1=O)c1ccc(Cl)cc1.
What is the InChIKey of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XSTZYGCXNNFHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClNO4S/c19-12-3-6-14(22)11(7-12)8-16-17(24)21(18(25)26-16)9-15(23)10-1-4-13(20)5-2-10/h1-8,22H,9H2.
What are the key properties of 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 452.71 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1327014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).