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

C16H11BrN2O5S — CID 140897194

IUPAC(5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)oxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S/C(=C\c2cc(Oc3ccc(=O)[nH]c3)c(O)cc2Br)C1=O
InChIInChI=1S/C16H11BrN2O5S/c1-19-15(22)13(25-16(19)23)5-8-4-12(11(20)6-10(8)17)24-9-2-3-14(21)18-7-9/h2-7,20H,1H3,(H,18,21)/b13-5-
InChIKeyCRDAKFYOOAMMCB-ACAGNQJTSA-N
MW423.24 g/mol
LogP3.30
Rot. Bonds3

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

(5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)oxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 140897194) has the molecular formula C16H11BrN2O5S and a molecular weight of 423.24 g/mol. Its IUPAC name is (5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)oxy]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)oxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID140897194
Molecular FormulaC16H11BrN2O5S
Molecular Weight423.24 g/mol
Exact Mass421.96
IUPAC Name(5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)oxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S/C(=C\c2cc(Oc3ccc(=O)[nH]c3)c(O)cc2Br)C1=O
InChIInChI=1S/C16H11BrN2O5S/c1-19-15(22)13(25-16(19)23)5-8-4-12(11(20)6-10(8)17)24-9-2-3-14(21)18-7-9/h2-7,20H,1H3,(H,18,21)/b13-5-
InChIKeyCRDAKFYOOAMMCB-ACAGNQJTSA-N
XLogP3.30
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.24
LogP ≤ 53.30
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'}

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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)oxy]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)oxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (CID 140897194) is (5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)oxy]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)oxy]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)oxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is CN1C(=O)S/C(=C\c2cc(Oc3ccc(=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)oxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is CRDAKFYOOAMMCB-ACAGNQJTSA-N. The full InChI is InChI=1S/C16H11BrN2O5S/c1-19-15(22)13(25-16(19)23)5-8-4-12(11(20)6-10(8)17)24-9-2-3-14(21)18-7-9/h2-7,20H,1H3,(H,18,21)/b13-5-.
What are the key properties of (5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)oxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyridin-3-yl)oxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 423.24 g/mol, XLogP of 3.30, 3 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)oxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 140897194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).