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

C10H14N2O5S2 — CID 78980416

IUPAC4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]thiomorpholine-3-carboxylic acid
SMILESCc1noc(C)c1S(=O)(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C10H14N2O5S2/c1-6-9(7(2)17-11-6)19(15,16)12-3-4-18-5-8(12)10(13)14/h8H,3-5H2,1-2H3,(H,13,14)
InChIKeyNOPFTCIKOUMNMD-UHFFFAOYSA-N
MW306.37 g/mol
LogP0.48
Rot. Bonds3

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

4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]thiomorpholine-3-carboxylic acid (PubChem CID 78980416) has the molecular formula C10H14N2O5S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]thiomorpholine-3-carboxylic acid
PubChem CID78980416
Molecular FormulaC10H14N2O5S2
Molecular Weight306.37 g/mol
Exact Mass306.03
IUPAC Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]thiomorpholine-3-carboxylic acid
SMILESCc1noc(C)c1S(=O)(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C10H14N2O5S2/c1-6-9(7(2)17-11-6)19(15,16)12-3-4-18-5-8(12)10(13)14/h8H,3-5H2,1-2H3,(H,13,14)
InChIKeyNOPFTCIKOUMNMD-UHFFFAOYSA-N
XLogP0.48
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3-thiazolidine-4-carboxylic acid
CID 43210339
(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 7130999
methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 93038597
[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 41009516
(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
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]acetic acid
CID 61370109
4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78979783
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl]acetic acid
CID 61010548
benzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 11926279
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-methylpyrrolidin-2-yl]methanol
CID 102786141
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975076

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]thiomorpholine-3-carboxylic acid (CID 78980416) is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]thiomorpholine-3-carboxylic acid is Cc1noc(C)c1S(=O)(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]thiomorpholine-3-carboxylic acid?
The InChIKey is NOPFTCIKOUMNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S2/c1-6-9(7(2)17-11-6)19(15,16)12-3-4-18-5-8(12)10(13)14/h8H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]thiomorpholine-3-carboxylic acid?
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]thiomorpholine-3-carboxylic acid has a molecular weight of 306.37 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78980416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).