(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

C13H12BrNO4S — CID 1348943

IUPAC(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIInChI=1S/C13H12BrNO4S/c1-3-19-10-4-7(8(14)6-9(10)16)5-11-12(17)15(2)13(18)20-11/h4-6,16H,3H2,1-2H3/b11-5-
InChIKeyNLKXGTXKRFCQBU-WZUFQYTHSA-N
MW358.21 g/mol
LogP3.22
Rot. Bonds3

About (5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 1348943) has the molecular formula C13H12BrNO4S and a molecular weight of 358.21 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID1348943
Molecular FormulaC13H12BrNO4S
Molecular Weight358.21 g/mol
Exact Mass356.97
IUPAC Name(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIInChI=1S/C13H12BrNO4S/c1-3-19-10-4-7(8(14)6-9(10)16)5-11-12(17)15(2)13(18)20-11/h4-6,16H,3H2,1-2H3/b11-5-
InChIKeyNLKXGTXKRFCQBU-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-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (CID 1348943) is (5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O.
What is the InChIKey of (5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is NLKXGTXKRFCQBU-WZUFQYTHSA-N. The full InChI is InChI=1S/C13H12BrNO4S/c1-3-19-10-4-7(8(14)6-9(10)16)5-11-12(17)15(2)13(18)20-11/h4-6,16H,3H2,1-2H3/b11-5-.
What are the key properties of (5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-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-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1348943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).