3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid

C12H14BrNO4S2 — CID 63780948

IUPAC3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(C)SCC2C(=O)O)c(Br)c1
InChIInChI=1S/C12H14BrNO4S2/c1-7-3-4-11(9(13)5-7)20(17,18)14-8(2)19-6-10(14)12(15)16/h3-5,8,10H,6H2,1-2H3,(H,15,16)
InChIKeyHFMNYCZZLPGRGA-UHFFFAOYSA-N
MW380.29 g/mol
LogP2.29
Rot. Bonds3

About 3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63780948) has the molecular formula C12H14BrNO4S2 and a molecular weight of 380.29 g/mol. Its IUPAC name is 3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63780948
Molecular FormulaC12H14BrNO4S2
Molecular Weight380.29 g/mol
Exact Mass378.95
IUPAC Name3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(C)SCC2C(=O)O)c(Br)c1
InChIInChI=1S/C12H14BrNO4S2/c1-7-3-4-11(9(13)5-7)20(17,18)14-8(2)19-6-10(14)12(15)16/h3-5,8,10H,6H2,1-2H3,(H,15,16)
InChIKeyHFMNYCZZLPGRGA-UHFFFAOYSA-N
XLogP2.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779887
3-(2-chlorophenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63782024
3-(2-methoxyphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779714
3-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 80577331
3-(3-chlorophenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780237
3-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780418
1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083324
2-methyl-3-(2,4,6-trifluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 63781850
2-methyl-3-(1-methylpyrrol-3-yl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 55235914
3-(5-bromo-2-methylphenyl)sulfonyl-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63779901
3-[(2-cyano-3-pyridinyl)sulfonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 106593325
3-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780776

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63780948) is 3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(S(=O)(=O)N2C(C)SCC2C(=O)O)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HFMNYCZZLPGRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S2/c1-7-3-4-11(9(13)5-7)20(17,18)14-8(2)19-6-10(14)12(15)16/h3-5,8,10H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 380.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63780948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).