5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid

C10H14N2O5S2 — CID 168792745

IUPAC5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N=S(C)(=O)c1cnc(C(=O)O)s1
InChIInChI=1S/C10H14N2O5S2/c1-10(2,3)17-9(15)12-19(4,16)6-5-11-7(18-6)8(13)14/h5H,1-4H3,(H,13,14)
InChIKeySKTXLRIYKHPKIS-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.23
Rot. Bonds2

About 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid

5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 168792745) has the molecular formula C10H14N2O5S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid
PubChem CID168792745
Molecular FormulaC10H14N2O5S2
Molecular Weight306.37 g/mol
Exact Mass306.03
IUPAC Name5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N=S(C)(=O)c1cnc(C(=O)O)s1
InChIInChI=1S/C10H14N2O5S2/c1-10(2,3)17-9(15)12-19(4,16)6-5-11-7(18-6)8(13)14/h5H,1-4H3,(H,13,14)
InChIKeySKTXLRIYKHPKIS-UHFFFAOYSA-N
XLogP2.23
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid with MolForge

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Related Compounds

methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate
CID 168792444
N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-methyl-oxo-λ6-sulfanylidene]acetamide
CID 146611533
tert-butyl N-[(2,6-difluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 134489707
6-[S-cyclopropyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]pyridine-3-carboxylic acid
CID 168792646
methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
CID 139507009
5-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,3-thiazole-2-carboxylic acid
CID 70869541
tert-butyl N-[(3-aminophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124324
tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 165397471
tert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140927966
tert-butyl N-[1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]carbamate
CID 177057152
tert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 11484209
tert-butyl N-[(2-fluoro-6-piperazin-1-ylphenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140869980

Frequently Asked Questions

What is the IUPAC name of 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid (CID 168792745) is 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid is CC(C)(C)OC(=O)N=S(C)(=O)c1cnc(C(=O)O)s1.
What is the InChIKey of 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is SKTXLRIYKHPKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S2/c1-10(2,3)17-9(15)12-19(4,16)6-5-11-7(18-6)8(13)14/h5H,1-4H3,(H,13,14).
What are the key properties of 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid?
5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 306.37 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 168792745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).