(5Z)-5-[[2-bromo-4-hydroxy-5-[(2-oxo-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

C20H19BrN2O5S — CID 140897046

IUPAC(5Z)-5-[[2-bromo-4-hydroxy-5-[(2-oxo-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCC(C)n1ccc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)cc1=O
InChIInChI=1S/C20H19BrN2O5S/c1-11(2)23-5-4-12(6-18(23)25)10-28-16-7-13(14(21)9-15(16)24)8-17-19(26)22(3)20(27)29-17/h4-9,11,24H,10H2,1-3H3/b17-8-
InChIKeyUHFCQMRRACMCIJ-IUXPMGMMSA-N
MW479.35 g/mol
LogP4.14
Rot. Bonds5

About (5Z)-5-[[2-bromo-4-hydroxy-5-[(2-oxo-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-bromo-4-hydroxy-5-[(2-oxo-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 140897046) has the molecular formula C20H19BrN2O5S and a molecular weight of 479.35 g/mol. Its IUPAC name is (5Z)-5-[[2-bromo-4-hydroxy-5-[(2-oxo-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-bromo-4-hydroxy-5-[(2-oxo-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID140897046
Molecular FormulaC20H19BrN2O5S
Molecular Weight479.35 g/mol
Exact Mass478.02
IUPAC Name(5Z)-5-[[2-bromo-4-hydroxy-5-[(2-oxo-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCC(C)n1ccc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)cc1=O
InChIInChI=1S/C20H19BrN2O5S/c1-11(2)23-5-4-12(6-18(23)25)10-28-16-7-13(14(21)9-15(16)24)8-17-19(26)22(3)20(27)29-17/h4-9,11,24H,10H2,1-3H3/b17-8-
InChIKeyUHFCQMRRACMCIJ-IUXPMGMMSA-N
XLogP4.14
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[2-bromo-4-hydroxy-5-[(2-oxo-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

5-(2-Bromo-5-ethoxy-4-hydroxybenzylidene)-3-ethyl-2-(ethylimino)-1,3-thiazolidin-4-one
CID 1778303
(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 1348943
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 2275775
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17186137
(5Z)-5-[(2-bromo-3-fluoro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140896909
(5Z)-5-[(2-bromo-4-hydroxy-5-prop-2-ynoxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140896910
(5Z)-5-[[2-bromo-4-hydroxy-5-[(2-oxo-1H-pyridin-4-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140896937
(5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140897073
(5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)oxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140897194
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 140897273
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1231433
(5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
CID 140897169

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-bromo-4-hydroxy-5-[(2-oxo-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-bromo-4-hydroxy-5-[(2-oxo-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (CID 140897046) is (5Z)-5-[[2-bromo-4-hydroxy-5-[(2-oxo-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-bromo-4-hydroxy-5-[(2-oxo-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-bromo-4-hydroxy-5-[(2-oxo-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is CC(C)n1ccc(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)cc1=O.
What is the InChIKey of (5Z)-5-[[2-bromo-4-hydroxy-5-[(2-oxo-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is UHFCQMRRACMCIJ-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H19BrN2O5S/c1-11(2)23-5-4-12(6-18(23)25)10-28-16-7-13(14(21)9-15(16)24)8-17-19(26)22(3)20(27)29-17/h4-9,11,24H,10H2,1-3H3/b17-8-.
What are the key properties of (5Z)-5-[[2-bromo-4-hydroxy-5-[(2-oxo-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-bromo-4-hydroxy-5-[(2-oxo-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 479.35 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-bromo-4-hydroxy-5-[(2-oxo-1-propan-2-yl-4-pyridinyl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 140897046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).