3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid

C12H13NO5S2 — CID 43099503

IUPAC3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCS(=O)(=O)c1cccc(C(=O)N2CSCC2C(=O)O)c1
InChIInChI=1S/C12H13NO5S2/c1-20(17,18)9-4-2-3-8(5-9)11(14)13-7-19-6-10(13)12(15)16/h2-5,10H,6-7H2,1H3,(H,15,16)
InChIKeyNXRAZHNYNAYILN-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.69
Rot. Bonds3

About 3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid

3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43099503) has the molecular formula C12H13NO5S2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID43099503
Molecular FormulaC12H13NO5S2
Molecular Weight315.37 g/mol
Exact Mass315.02
IUPAC Name3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCS(=O)(=O)c1cccc(C(=O)N2CSCC2C(=O)O)c1
InChIInChI=1S/C12H13NO5S2/c1-20(17,18)9-4-2-3-8(5-9)11(14)13-7-19-6-10(13)12(15)16/h2-5,10H,6-7H2,1H3,(H,15,16)
InChIKeyNXRAZHNYNAYILN-UHFFFAOYSA-N
XLogP0.69
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 29045368
(4S)-3-benzoyl-1,3-thiazolidine-4-carboxylic acid
CID 11882190
3-[3-(dimethylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43329177
3-(3-acetamidobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359495
4-(3-methylsulfonylbenzoyl)thiomorpholine-3-carboxamide
CID 175925267
3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359431
(3R,5R)-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 138466538
(1R,3R)-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 138466624
3-(quinoline-6-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 62848994
3-(pyridine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 13375478
(4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide
CID 138471593
(4R)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 53215677

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid (CID 43099503) is 3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid is CS(=O)(=O)c1cccc(C(=O)N2CSCC2C(=O)O)c1.
What is the InChIKey of 3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NXRAZHNYNAYILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S2/c1-20(17,18)9-4-2-3-8(5-9)11(14)13-7-19-6-10(13)12(15)16/h2-5,10H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid?
3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43099503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).