methyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate

C11H13NO2S — CID 115096761

IUPACmethyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)SC(C)CN2
InChIInChI=1S/C11H13NO2S/c1-7-6-12-9-4-3-8(11(13)14-2)5-10(9)15-7/h3-5,7,12H,6H2,1-2H3
InChIKeyQFWXZZKSSGJTJF-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.38
Rot. Bonds1

About methyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate

methyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate (PubChem CID 115096761) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is methyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate
PubChem CID115096761
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Namemethyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)SC(C)CN2
InChIInChI=1S/C11H13NO2S/c1-7-6-12-9-4-3-8(11(13)14-2)5-10(9)15-7/h3-5,7,12H,6H2,1-2H3
InChIKeyQFWXZZKSSGJTJF-UHFFFAOYSA-N
XLogP2.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098831
methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098763
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate
CID 115098815
methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate
CID 115098811
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-8-carboxylate
CID 115100203
methyl 3-octyl-2,3-dihydro-1H-indole-5-carboxylate
CID 12799982
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
methyl 1,2-dihydroquinoline-6-carboxylate
CID 141126799
methyl 3-amino-2,3-dihydro-1-benzothiophene-6-carboxylate
CID 143273258
methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 57332140
methyl 4-methyl-3-oxo-1,2-dihydroquinoxaline-6-carboxylate
CID 91671836
methyl (4R)-4-hydroxy-3,4-dihydro-2H-thiochromene-7-carboxylate
CID 59089465

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate?
The IUPAC name of methyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate (CID 115096761) is methyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate.
What is the SMILES notation for methyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate?
The canonical SMILES for methyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate is COC(=O)c1ccc2c(c1)SC(C)CN2.
What is the InChIKey of methyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate?
The InChIKey is QFWXZZKSSGJTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-7-6-12-9-4-3-8(11(13)14-2)5-10(9)15-7/h3-5,7,12H,6H2,1-2H3.
What are the key properties of methyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate?
methyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate has a molecular weight of 223.30 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylate is sourced from PubChem (CID 115096761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).