3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid

C13H17NO4S2 — CID 43361529

IUPAC3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)N2CSCC2C(=O)O)cc1
InChIInChI=1S/C13H17NO4S2/c1-9(2)10-3-5-11(6-4-10)20(17,18)14-8-19-7-12(14)13(15)16/h3-6,9,12H,7-8H2,1-2H3,(H,15,16)
InChIKeyPCGUZCLXZMGWOR-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.96
Rot. Bonds4

About 3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid

3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43361529) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID43361529
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Name3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)N2CSCC2C(=O)O)cc1
InChIInChI=1S/C13H17NO4S2/c1-9(2)10-3-5-11(6-4-10)20(17,18)14-8-19-7-12(14)13(15)16/h3-6,9,12H,7-8H2,1-2H3,(H,15,16)
InChIKeyPCGUZCLXZMGWOR-UHFFFAOYSA-N
XLogP1.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-tert-butylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43172981
N-cyclopropyl-N-methyl-3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxamide
CID 60609564
(4S)-3-(4-propan-2-ylphenyl)sulfonyl-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide
CID 34255398
3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 24693101
3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43113873
(2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90816332
(4R)-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61141879
3-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361514
methyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate
CID 7997286
3-(5-chloro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43361506
(4R)-3-(3-chloro-2-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 61141539
3-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43361535

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid (CID 43361529) is 3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid is CC(C)c1ccc(S(=O)(=O)N2CSCC2C(=O)O)cc1.
What is the InChIKey of 3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is PCGUZCLXZMGWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-9(2)10-3-5-11(6-4-10)20(17,18)14-8-19-7-12(14)13(15)16/h3-6,9,12H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid?
3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 315.42 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43361529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).