methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate

C10H11NO4S — CID 19355027

IUPACmethyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C)CS2(=O)=O
InChIInChI=1S/C10H11NO4S/c1-11-6-16(13,14)9-4-3-7(5-8(9)11)10(12)15-2/h3-5H,6H2,1-2H3
InChIKeySPMLMXJYVWCOCO-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.65
Rot. Bonds1

About methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate

methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate (PubChem CID 19355027) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate
PubChem CID19355027
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Namemethyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C)CS2(=O)=O
InChIInChI=1S/C10H11NO4S/c1-11-6-16(13,14)9-4-3-7(5-8(9)11)10(12)15-2/h3-5H,6H2,1-2H3
InChIKeySPMLMXJYVWCOCO-UHFFFAOYSA-N
XLogP0.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-ethyl-1,1,3-trioxo-1λ6,4-benzothiazine-6-carboxylate
CID 67635979
6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid
CID 126646074
methyl 4,6-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-7-carboxylate
CID 19354835
methyl 3-imino-1,1-dioxo-1-benzothiophene-6-carboxylate
CID 70322772
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
methyl 4-methyl-3-oxo-1,2-dihydroquinoxaline-6-carboxylate
CID 91671836
methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
CID 82784985
methyl 2-formyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxylate
CID 126677837
methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopropane]-7-carboxylate
CID 115098955
methyl 3,6-dimethyl-1,1-dioxo-2,4-dihydro-1λ6,3-benzothiazine-7-carboxylate
CID 19354941
methyl 1,3-dimethyl-2,2,4-trioxo-2λ6,1-benzothiazine-7-carboxylate
CID 178078542
methyl 3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 19354917

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate?
The IUPAC name of methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate (CID 19355027) is methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate.
What is the SMILES notation for methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate?
The canonical SMILES for methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate is COC(=O)c1ccc2c(c1)N(C)CS2(=O)=O.
What is the InChIKey of methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate?
The InChIKey is SPMLMXJYVWCOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-11-6-16(13,14)9-4-3-7(5-8(9)11)10(12)15-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate?
methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate has a molecular weight of 241.27 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1,1-dioxo-2H-1,3-benzothiazole-5-carboxylate is sourced from PubChem (CID 19355027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).