2-(2-bromo-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid

C10H11BrN2O4S — CID 84610221

IUPAC2-(2-bromo-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid
SMILESCc1ccc(N2C(C(=O)O)CNS2(=O)=O)c(Br)c1
InChIInChI=1S/C10H11BrN2O4S/c1-6-2-3-8(7(11)4-6)13-9(10(14)15)5-12-18(13,16)17/h2-4,9,12H,5H2,1H3,(H,14,15)
InChIKeyWNIOFOOWLAURAQ-UHFFFAOYSA-N
MW335.18 g/mol
LogP0.87
Rot. Bonds2

About 2-(2-bromo-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid

2-(2-bromo-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid (PubChem CID 84610221) has the molecular formula C10H11BrN2O4S and a molecular weight of 335.18 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid
PubChem CID84610221
Molecular FormulaC10H11BrN2O4S
Molecular Weight335.18 g/mol
Exact Mass333.96
IUPAC Name2-(2-bromo-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid
SMILESCc1ccc(N2C(C(=O)O)CNS2(=O)=O)c(Br)c1
InChIInChI=1S/C10H11BrN2O4S/c1-6-2-3-8(7(11)4-6)13-9(10(14)15)5-12-18(13,16)17/h2-4,9,12H,5H2,1H3,(H,14,15)
InChIKeyWNIOFOOWLAURAQ-UHFFFAOYSA-N
XLogP0.87
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromo-4-methylphenyl)-2-oxo-1,3-oxazinane-4-carboxylic acid
CID 117010421
1-(2-bromo-4-methylphenyl)-2-oxo-1,4-diazepane-6-carboxylic acid
CID 84607636
5-bromo-4,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid
CID 84646462
1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113079456
1-(2-bromo-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 81110904
[4-(2-bromo-4-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 113079474
1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82094448
2-(2-bromo-4-methylphenyl)thiazinane 1,1-dioxide
CID 82094857
methyl 1-(2-bromo-4-methylphenyl)-2,2-dimethylpyrrolidine-3-carboxylate
CID 117022984
3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid
CID 117011872
3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780948
3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid
CID 117004302

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid?
The IUPAC name of 2-(2-bromo-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid (CID 84610221) is 2-(2-bromo-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid.
What is the SMILES notation for 2-(2-bromo-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid?
The canonical SMILES for 2-(2-bromo-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid is Cc1ccc(N2C(C(=O)O)CNS2(=O)=O)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid?
The InChIKey is WNIOFOOWLAURAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O4S/c1-6-2-3-8(7(11)4-6)13-9(10(14)15)5-12-18(13,16)17/h2-4,9,12H,5H2,1H3,(H,14,15).
What are the key properties of 2-(2-bromo-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid?
2-(2-bromo-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid has a molecular weight of 335.18 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid is sourced from PubChem (CID 84610221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).