(5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

C17H13BrN2O5S — CID 140897073

IUPAC(5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S/C(=C\c2cc(OCc3ccc(=O)[nH]c3)c(O)cc2Br)C1=O
InChIInChI=1S/C17H13BrN2O5S/c1-20-16(23)14(26-17(20)24)5-10-4-13(12(21)6-11(10)18)25-8-9-2-3-15(22)19-7-9/h2-7,21H,8H2,1H3,(H,19,22)/b14-5-
InChIKeyOKYAJSJCPMWUMO-RZNTYIFUSA-N
MW437.27 g/mol
LogP3.09
Rot. Bonds4

About (5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 140897073) has the molecular formula C17H13BrN2O5S and a molecular weight of 437.27 g/mol. Its IUPAC name is (5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID140897073
Molecular FormulaC17H13BrN2O5S
Molecular Weight437.27 g/mol
Exact Mass435.97
IUPAC Name(5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S/C(=C\c2cc(OCc3ccc(=O)[nH]c3)c(O)cc2Br)C1=O
InChIInChI=1S/C17H13BrN2O5S/c1-20-16(23)14(26-17(20)24)5-10-4-13(12(21)6-11(10)18)25-8-9-2-3-15(22)19-7-9/h2-7,21H,8H2,1H3,(H,19,22)/b14-5-
InChIKeyOKYAJSJCPMWUMO-RZNTYIFUSA-N
XLogP3.09
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.27
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (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) is (5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is CN1C(=O)S/C(=C\c2cc(OCc3ccc(=O)[nH]c3)c(O)cc2Br)C1=O.
What is the InChIKey of (5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is OKYAJSJCPMWUMO-RZNTYIFUSA-N. The full InChI is InChI=1S/C17H13BrN2O5S/c1-20-16(23)14(26-17(20)24)5-10-4-13(12(21)6-11(10)18)25-8-9-2-3-15(22)19-7-9/h2-7,21H,8H2,1H3,(H,19,22)/b14-5-.
What are the key properties of (5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 437.27 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 140897073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).