3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid

C9H12N2O5S2 — CID 43210339

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1noc(C)c1S(=O)(=O)N1CSCC1C(=O)O
InChIInChI=1S/C9H12N2O5S2/c1-5-8(6(2)16-10-5)18(14,15)11-4-17-3-7(11)9(12)13/h7H,3-4H2,1-2H3,(H,12,13)
InChIKeyNHBKBCOXDNDXJX-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.44
Rot. Bonds3

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid

3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43210339) has the molecular formula C9H12N2O5S2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43210339
Molecular FormulaC9H12N2O5S2
Molecular Weight292.34 g/mol
Exact Mass292.02
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1noc(C)c1S(=O)(=O)N1CSCC1C(=O)O
InChIInChI=1S/C9H12N2O5S2/c1-5-8(6(2)16-10-5)18(14,15)11-4-17-3-7(11)9(12)13/h7H,3-4H2,1-2H3,(H,12,13)
InChIKeyNHBKBCOXDNDXJX-UHFFFAOYSA-N
XLogP0.44
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]thiomorpholine-3-carboxylic acid
CID 78980416
(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 7130999
(4R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 53211332
(4S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 50831379
(3S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7477321
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidine-3-carboxylic acid
CID 62707263
3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43209975
methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 93038597
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]acetic acid
CID 61370109
[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 41009516
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl]acetic acid
CID 61010548
3-ethylsulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 24703125

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid (CID 43210339) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid is Cc1noc(C)c1S(=O)(=O)N1CSCC1C(=O)O.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NHBKBCOXDNDXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S2/c1-5-8(6(2)16-10-5)18(14,15)11-4-17-3-7(11)9(12)13/h7H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43210339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).