(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

C13H12BrNO4S — CID 140897273

IUPAC(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C\c2cc(OC)c(O)cc2Br)C1=O
InChIInChI=1S/C13H12BrNO4S/c1-3-15-12(17)11(20-13(15)18)5-7-4-10(19-2)9(16)6-8(7)14/h4-6,16H,3H2,1-2H3/b11-5-
InChIKeyZYOCOSMBXURJEZ-WZUFQYTHSA-N
MW358.21 g/mol
LogP3.22
Rot. Bonds3

About (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 140897273) has the molecular formula C13H12BrNO4S and a molecular weight of 358.21 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
PubChem CID140897273
Molecular FormulaC13H12BrNO4S
Molecular Weight358.21 g/mol
Exact Mass356.97
IUPAC Name(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C\c2cc(OC)c(O)cc2Br)C1=O
InChIInChI=1S/C13H12BrNO4S/c1-3-15-12(17)11(20-13(15)18)5-7-4-10(19-2)9(16)6-8(7)14/h4-6,16H,3H2,1-2H3/b11-5-
InChIKeyZYOCOSMBXURJEZ-WZUFQYTHSA-N
XLogP3.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 140897273) is (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C\c2cc(OC)c(O)cc2Br)C1=O.
What is the InChIKey of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The InChIKey is ZYOCOSMBXURJEZ-WZUFQYTHSA-N. The full InChI is InChI=1S/C13H12BrNO4S/c1-3-15-12(17)11(20-13(15)18)5-7-4-10(19-2)9(16)6-8(7)14/h4-6,16H,3H2,1-2H3/b11-5-.
What are the key properties of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 358.21 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 140897273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).