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

C12H14ClNO4S2 — CID 63779887

IUPAC3-(2-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(C)SCC2C(=O)O)c(Cl)c1
InChIInChI=1S/C12H14ClNO4S2/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)
InChIKeyBGHYEUGTVTZQEA-UHFFFAOYSA-N
MW335.83 g/mol
LogP2.19
Rot. Bonds3

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

3-(2-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63779887) has the molecular formula C12H14ClNO4S2 and a molecular weight of 335.83 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63779887
Molecular FormulaC12H14ClNO4S2
Molecular Weight335.83 g/mol
Exact Mass335.01
IUPAC Name3-(2-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(C)SCC2C(=O)O)c(Cl)c1
InChIInChI=1S/C12H14ClNO4S2/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)
InChIKeyBGHYEUGTVTZQEA-UHFFFAOYSA-N
XLogP2.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Toluene-4-Sulfonyl)-Thiazolidine-2-Carboxylic Acid
CID 3112776
(2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]propanoic acid
CID 69568889
2-[[2-Chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]propanoic acid
CID 69568891
3-(3-Fluoro-4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361502
3-(2-Chloro-4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361517
(4R)-3-(3-fluoro-4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 61141357
(4R)-3-(2-chloro-4-fluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 61142290
2-Ethyl-3-(3-fluoro-4-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 63779545
3-(3-Fluoro-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780240
3-(3-Chloro-2-fluorophenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780422
3-(2-Chloro-4-fluorophenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780601
3-(3-Chloro-4-fluorophenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780607

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63779887) is 3-(2-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(S(=O)(=O)N2C(C)SCC2C(=O)O)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BGHYEUGTVTZQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S2/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-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-(2-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 335.83 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63779887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).