(5Z)-5-[[3-bromo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C18H14BrNO3S — CID 118729656

IUPAC(5Z)-5-[[3-bromo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCCc3ccccc3)c(Br)c2)S1
InChIInChI=1S/C18H14BrNO3S/c19-14-10-13(11-16-17(21)20-18(22)24-16)6-7-15(14)23-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,20,21,22)/b16-11-
InChIKeySIFWHILFECGYHK-WJDWOHSUSA-N
MW404.29 g/mol
LogP4.39
Rot. Bonds5

About (5Z)-5-[[3-bromo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-bromo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 118729656) has the molecular formula C18H14BrNO3S and a molecular weight of 404.29 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID118729656
Molecular FormulaC18H14BrNO3S
Molecular Weight404.29 g/mol
Exact Mass402.99
IUPAC Name(5Z)-5-[[3-bromo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OCCc3ccccc3)c(Br)c2)S1
InChIInChI=1S/C18H14BrNO3S/c19-14-10-13(11-16-17(21)20-18(22)24-16)6-7-15(14)23-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,20,21,22)/b16-11-
InChIKeySIFWHILFECGYHK-WJDWOHSUSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[3-bromo-4-(2-phenylethoxy)phenyl]methylidene]-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-[[3-bromo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-bromo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 118729656) is (5Z)-5-[[3-bromo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-bromo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-bromo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(OCCc3ccccc3)c(Br)c2)S1.
What is the InChIKey of (5Z)-5-[[3-bromo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is SIFWHILFECGYHK-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H14BrNO3S/c19-14-10-13(11-16-17(21)20-18(22)24-16)6-7-15(14)23-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,20,21,22)/b16-11-.
What are the key properties of (5Z)-5-[[3-bromo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-bromo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 404.29 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118729656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).