2-methyl-3-(2-phenylethenylsulfonyl)-1,3-thiazolidine-4-carboxylic acid

C13H15NO4S2 — CID 77006564

IUPAC2-methyl-3-(2-phenylethenylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C13H15NO4S2/c1-10-14(12(9-19-10)13(15)16)20(17,18)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3,(H,15,16)
InChIKeyGMYQFKGFFXQNHX-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.84
Rot. Bonds4

About 2-methyl-3-(2-phenylethenylsulfonyl)-1,3-thiazolidine-4-carboxylic acid

2-methyl-3-(2-phenylethenylsulfonyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 77006564) has the molecular formula C13H15NO4S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-methyl-3-(2-phenylethenylsulfonyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(2-phenylethenylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID77006564
Molecular FormulaC13H15NO4S2
Molecular Weight313.40 g/mol
Exact Mass313.04
IUPAC Name2-methyl-3-(2-phenylethenylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C13H15NO4S2/c1-10-14(12(9-19-10)13(15)16)20(17,18)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3,(H,15,16)
InChIKeyGMYQFKGFFXQNHX-UHFFFAOYSA-N
XLogP1.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chlorophenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63782024
3-(3-chlorophenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780237
3-(2-methoxyphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779714
3-[benzyl(methyl)sulfamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63782020
3-(3,4-dichlorophenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780418
3-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63781844
3-[3-(4-hydroxyphenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 77006881
3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780948
2-methyl-3-(2,4,6-trifluorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 63781850
3-(2-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779887
3-[3-(2,6-dichlorophenyl)prop-2-enoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 77006863
2-methyl-3-[3-(2-methylphenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 77006803

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-phenylethenylsulfonyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-methyl-3-(2-phenylethenylsulfonyl)-1,3-thiazolidine-4-carboxylic acid (CID 77006564) is 2-methyl-3-(2-phenylethenylsulfonyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(2-phenylethenylsulfonyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-(2-phenylethenylsulfonyl)-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1S(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of 2-methyl-3-(2-phenylethenylsulfonyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is GMYQFKGFFXQNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S2/c1-10-14(12(9-19-10)13(15)16)20(17,18)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3,(H,15,16).
What are the key properties of 2-methyl-3-(2-phenylethenylsulfonyl)-1,3-thiazolidine-4-carboxylic acid?
2-methyl-3-(2-phenylethenylsulfonyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-phenylethenylsulfonyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 77006564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).