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

C11H8BrNO4S — CID 78648250

IUPAC5-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(Br)c(C=C2SC(=O)NC2=O)cc1O
InChIInChI=1S/C11H8BrNO4S/c1-17-8-4-6(12)5(2-7(8)14)3-9-10(15)13-11(16)18-9/h2-4,14H,1H3,(H,13,15,16)
InChIKeyWJWNMESXRIQKMO-UHFFFAOYSA-N
MW330.16 g/mol
LogP2.49
Rot. Bonds2

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

5-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 78648250) has the molecular formula C11H8BrNO4S and a molecular weight of 330.16 g/mol. Its IUPAC name is 5-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID78648250
Molecular FormulaC11H8BrNO4S
Molecular Weight330.16 g/mol
Exact Mass328.94
IUPAC Name5-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(Br)c(C=C2SC(=O)NC2=O)cc1O
InChIInChI=1S/C11H8BrNO4S/c1-17-8-4-6(12)5(2-7(8)14)3-9-10(15)13-11(16)18-9/h2-4,14H,1H3,(H,13,15,16)
InChIKeyWJWNMESXRIQKMO-UHFFFAOYSA-N
XLogP2.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 52.49
H-Bond Donors ≤ 52
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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Related Compounds

(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1232264
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2844355
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3096053
(5Z)-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 134141271
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 158844505
5-[(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2939188
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3,3-dimethyl-1,3-thiazolidin-3-ium-2,4-dione
CID 166023511
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773001
5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 75137248
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 798139
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124664112
5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3100428

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 78648250) is 5-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(Br)c(C=C2SC(=O)NC2=O)cc1O.
What is the InChIKey of 5-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WJWNMESXRIQKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4S/c1-17-8-4-6(12)5(2-7(8)14)3-9-10(15)13-11(16)18-9/h2-4,14H,1H3,(H,13,15,16).
What are the key properties of 5-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
5-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 330.16 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 78648250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).