methyl 3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate

C10H11NO4S — CID 53301704

IUPACmethyl 3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)NC2C
InChIInChI=1S/C10H11NO4S/c1-6-8-4-3-7(10(12)15-2)5-9(8)16(13,14)11-6/h3-6,11H,1-2H3
InChIKeyXRBHQEBQHMGMTM-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.83
Rot. Bonds1

About methyl 3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate

methyl 3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate (PubChem CID 53301704) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is methyl 3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate
PubChem CID53301704
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Namemethyl 3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)NC2C
InChIInChI=1S/C10H11NO4S/c1-6-8-4-3-7(10(12)15-2)5-9(8)16(13,14)11-6/h3-6,11H,1-2H3
InChIKeyXRBHQEBQHMGMTM-UHFFFAOYSA-N
XLogP0.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate (CID 53301704) is methyl 3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)S(=O)(=O)NC2C.
What is the InChIKey of methyl 3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate?
The InChIKey is XRBHQEBQHMGMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-6-8-4-3-7(10(12)15-2)5-9(8)16(13,14)11-6/h3-6,11H,1-2H3.
What are the key properties of methyl 3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate?
methyl 3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate has a molecular weight of 241.27 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate is sourced from PubChem (CID 53301704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).