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

C21H25BrN2O5S — CID 140896940

IUPAC(5Z)-5-[[2-bromo-4-hydroxy-5-[[1-(2-methylpropanoyl)piperidin-4-yl]methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCC(C)C(=O)N1CCC(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)CC1
InChIInChI=1S/C21H25BrN2O5S/c1-12(2)19(26)24-6-4-13(5-7-24)11-29-17-8-14(15(22)10-16(17)25)9-18-20(27)23(3)21(28)30-18/h8-10,12-13,25H,4-7,11H2,1-3H3/b18-9-
InChIKeyGURAFZGTBDTXAS-NVMNQCDNSA-N
MW497.41 g/mol
LogP4.09
Rot. Bonds5

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

(5Z)-5-[[2-bromo-4-hydroxy-5-[[1-(2-methylpropanoyl)piperidin-4-yl]methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 140896940) has the molecular formula C21H25BrN2O5S and a molecular weight of 497.41 g/mol. Its IUPAC name is (5Z)-5-[[2-bromo-4-hydroxy-5-[[1-(2-methylpropanoyl)piperidin-4-yl]methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-bromo-4-hydroxy-5-[[1-(2-methylpropanoyl)piperidin-4-yl]methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID140896940
Molecular FormulaC21H25BrN2O5S
Molecular Weight497.41 g/mol
Exact Mass496.07
IUPAC Name(5Z)-5-[[2-bromo-4-hydroxy-5-[[1-(2-methylpropanoyl)piperidin-4-yl]methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCC(C)C(=O)N1CCC(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)CC1
InChIInChI=1S/C21H25BrN2O5S/c1-12(2)19(26)24-6-4-13(5-7-24)11-29-17-8-14(15(22)10-16(17)25)9-18-20(27)23(3)21(28)30-18/h8-10,12-13,25H,4-7,11H2,1-3H3/b18-9-
InChIKeyGURAFZGTBDTXAS-NVMNQCDNSA-N
XLogP4.09
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
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-[[1-(2-methylpropanoyl)piperidin-4-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-[[1-(2-methylpropanoyl)piperidin-4-yl]methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-bromo-4-hydroxy-5-[[1-(2-methylpropanoyl)piperidin-4-yl]methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (CID 140896940) is (5Z)-5-[[2-bromo-4-hydroxy-5-[[1-(2-methylpropanoyl)piperidin-4-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-[[1-(2-methylpropanoyl)piperidin-4-yl]methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-bromo-4-hydroxy-5-[[1-(2-methylpropanoyl)piperidin-4-yl]methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is CC(C)C(=O)N1CCC(COc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)CC1.
What is the InChIKey of (5Z)-5-[[2-bromo-4-hydroxy-5-[[1-(2-methylpropanoyl)piperidin-4-yl]methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is GURAFZGTBDTXAS-NVMNQCDNSA-N. The full InChI is InChI=1S/C21H25BrN2O5S/c1-12(2)19(26)24-6-4-13(5-7-24)11-29-17-8-14(15(22)10-16(17)25)9-18-20(27)23(3)21(28)30-18/h8-10,12-13,25H,4-7,11H2,1-3H3/b18-9-.
What are the key properties of (5Z)-5-[[2-bromo-4-hydroxy-5-[[1-(2-methylpropanoyl)piperidin-4-yl]methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-bromo-4-hydroxy-5-[[1-(2-methylpropanoyl)piperidin-4-yl]methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 497.41 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-bromo-4-hydroxy-5-[[1-(2-methylpropanoyl)piperidin-4-yl]methoxy]phenyl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 140896940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).