3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

C12H12BrNO4S — CID 86065713

IUPAC3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(Br)c(CN2C(=O)CSC2=O)cc1OC
InChIInChI=1S/C12H12BrNO4S/c1-17-9-3-7(8(13)4-10(9)18-2)5-14-11(15)6-19-12(14)16/h3-4H,5-6H2,1-2H3
InChIKeyOJRFLJGWLPJEDF-UHFFFAOYSA-N
MW346.20 g/mol
LogP2.66
Rot. Bonds4

About 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 86065713) has the molecular formula C12H12BrNO4S and a molecular weight of 346.20 g/mol. Its IUPAC name is 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID86065713
Molecular FormulaC12H12BrNO4S
Molecular Weight346.20 g/mol
Exact Mass344.97
IUPAC Name3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(Br)c(CN2C(=O)CSC2=O)cc1OC
InChIInChI=1S/C12H12BrNO4S/c1-17-9-3-7(8(13)4-10(9)18-2)5-14-11(15)6-19-12(14)16/h3-4H,5-6H2,1-2H3
InChIKeyOJRFLJGWLPJEDF-UHFFFAOYSA-N
XLogP2.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 140897273
Rhodanine, 3-veratryl-
CID 211732
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1231433
Rhodanine, 5-methyl-3-veratryl-
CID 211733
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylsulfanylpropanamide
CID 53544079
(2r)-3-Benzyl-2-(2-Bromo-4-Hydroxy-5-Methoxyphenyl)-1,3-Thiazolidin-4-One
CID 44201390
Cambridge id 5412355
CID 782045
2-(6-Bromo-1,3-benzodioxol-5-yl)-3-cyclohexyl-1,3-thiazolidin-4-one
CID 4194189
N-[3-(2-bromo-4,5-dimethoxyphenyl)propyl]-N-[(4-methoxyphenyl)methyl]but-2-ynamide
CID 16757309
3-(4'-Bromobenzyl)-5-(3',4'-dimethoxybenzylidene)thiazolidine-2,4-dione
CID 72986600
(5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1231238
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1231239

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 86065713) is 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1cc(Br)c(CN2C(=O)CSC2=O)cc1OC.
What is the InChIKey of 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is OJRFLJGWLPJEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4S/c1-17-9-3-7(8(13)4-10(9)18-2)5-14-11(15)6-19-12(14)16/h3-4H,5-6H2,1-2H3.
What are the key properties of 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 346.20 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86065713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).