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

C10H11NO2S — CID 13425070

IUPACmethyl 3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1CNc2ccccc2S1
InChIInChI=1S/C10H11NO2S/c1-13-10(12)9-6-11-7-4-2-3-5-8(7)14-9/h2-5,9,11H,6H2,1H3
InChIKeyYXGZUIXJECPHGR-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.75
Rot. Bonds1

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

methyl 3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate (PubChem CID 13425070) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is methyl 3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
PubChem CID13425070
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Namemethyl 3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1CNc2ccccc2S1
InChIInChI=1S/C10H11NO2S/c1-13-10(12)9-6-11-7-4-2-3-5-8(7)14-9/h2-5,9,11H,6H2,1H3
InChIKeyYXGZUIXJECPHGR-UHFFFAOYSA-N
XLogP1.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate (CID 13425070) is methyl 3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate is COC(=O)C1CNc2ccccc2S1.
What is the InChIKey of methyl 3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
The InChIKey is YXGZUIXJECPHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-13-10(12)9-6-11-7-4-2-3-5-8(7)14-9/h2-5,9,11H,6H2,1H3.
What are the key properties of methyl 3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate?
methyl 3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate has a molecular weight of 209.27 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 13425070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).