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

C16H12BrN3O5S — CID 140897169

IUPAC(5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S/C(=C\c2cc(OCc3cnc[nH]c3=O)c(O)cc2Br)C1=O
InChIInChI=1S/C16H12BrN3O5S/c1-20-15(23)13(26-16(20)24)3-8-2-12(11(21)4-10(8)17)25-6-9-5-18-7-19-14(9)22/h2-5,7,21H,6H2,1H3,(H,18,19,22)/b13-3-
InChIKeyBPADAFHDXLLOEP-DXNYSGJVSA-N
MW438.26 g/mol
LogP2.48
Rot. Bonds4

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

(5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 140897169) has the molecular formula C16H12BrN3O5S and a molecular weight of 438.26 g/mol. Its IUPAC name is (5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyrimidin-5-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-pyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID140897169
Molecular FormulaC16H12BrN3O5S
Molecular Weight438.26 g/mol
Exact Mass436.97
IUPAC Name(5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)S/C(=C\c2cc(OCc3cnc[nH]c3=O)c(O)cc2Br)C1=O
InChIInChI=1S/C16H12BrN3O5S/c1-20-15(23)13(26-16(20)24)3-8-2-12(11(21)4-10(8)17)25-6-9-5-18-7-19-14(9)22/h2-5,7,21H,6H2,1H3,(H,18,19,22)/b13-3-
InChIKeyBPADAFHDXLLOEP-DXNYSGJVSA-N
XLogP2.48
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.26
LogP ≤ 52.48
H-Bond Donors ≤ 52
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-[(6-oxo-1H-pyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyrimidin-5-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-pyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (CID 140897169) is (5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyrimidin-5-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-pyrimidin-5-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-pyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is CN1C(=O)S/C(=C\c2cc(OCc3cnc[nH]c3=O)c(O)cc2Br)C1=O.
What is the InChIKey of (5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is BPADAFHDXLLOEP-DXNYSGJVSA-N. The full InChI is InChI=1S/C16H12BrN3O5S/c1-20-15(23)13(26-16(20)24)3-8-2-12(11(21)4-10(8)17)25-6-9-5-18-7-19-14(9)22/h2-5,7,21H,6H2,1H3,(H,18,19,22)/b13-3-.
What are the key properties of (5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 438.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-bromo-4-hydroxy-5-[(6-oxo-1H-pyrimidin-5-yl)methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 140897169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).