5-(3-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid

C10H11BrN2O4S — CID 84610219

IUPAC5-(3-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid
SMILESCN1C(C(=O)O)CN(c2cccc(Br)c2)S1(=O)=O
InChIInChI=1S/C10H11BrN2O4S/c1-12-9(10(14)15)6-13(18(12,16)17)8-4-2-3-7(11)5-8/h2-5,9H,6H2,1H3,(H,14,15)
InChIKeyQZKVWMVGOCZZFT-UHFFFAOYSA-N
MW335.18 g/mol
LogP0.90
Rot. Bonds2

About 5-(3-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid

5-(3-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid (PubChem CID 84610219) has the molecular formula C10H11BrN2O4S and a molecular weight of 335.18 g/mol. Its IUPAC name is 5-(3-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid
PubChem CID84610219
Molecular FormulaC10H11BrN2O4S
Molecular Weight335.18 g/mol
Exact Mass333.96
IUPAC Name5-(3-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid
SMILESCN1C(C(=O)O)CN(c2cccc(Br)c2)S1(=O)=O
InChIInChI=1S/C10H11BrN2O4S/c1-12-9(10(14)15)6-13(18(12,16)17)8-4-2-3-7(11)5-8/h2-5,9H,6H2,1H3,(H,14,15)
InChIKeyQZKVWMVGOCZZFT-UHFFFAOYSA-N
XLogP0.90
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid
CID 146500757
3-[5-(3-bromophenyl)-1,1-dihydroxy-1,2,5-thiadiazolidin-2-yl]pyrrolidine-1-carboxylic acid
CID 146500759
1-[3-(3-bromophenyl)-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethanone
CID 170420738
1-(3-bromophenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carboxylic acid
CID 117022889
(3R)-1-(3-bromophenyl)-3,5-dimethylpiperazine
CID 146646153
1-(3-bromophenyl)azetidin-3-amine
CID 117002846
5-(3-bromophenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 170087706
3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid
CID 83981669
2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid
CID 117017376
2-(3-bromophenyl)-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one
CID 82094848
3-(3-bromophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one;carbamic acid
CID 21127765
2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid
CID 117013353

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid?
The IUPAC name of 5-(3-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid (CID 84610219) is 5-(3-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid?
The canonical SMILES for 5-(3-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid is CN1C(C(=O)O)CN(c2cccc(Br)c2)S1(=O)=O.
What is the InChIKey of 5-(3-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid?
The InChIKey is QZKVWMVGOCZZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O4S/c1-12-9(10(14)15)6-13(18(12,16)17)8-4-2-3-7(11)5-8/h2-5,9H,6H2,1H3,(H,14,15).
What are the key properties of 5-(3-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid?
5-(3-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid has a molecular weight of 335.18 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-2-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3-carboxylic acid is sourced from PubChem (CID 84610219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).