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

C10H9NO2S — CID 172704485

IUPACmethyl 2H-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1C=Nc2ccccc2S1
InChIInChI=1S/C10H9NO2S/c1-13-10(12)9-6-11-7-4-2-3-5-8(7)14-9/h2-6,9H,1H3
InChIKeyDKBFISNECMCJEL-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.04
Rot. Bonds1

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

methyl 2H-1,4-benzothiazine-2-carboxylate (PubChem CID 172704485) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is methyl 2H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2H-1,4-benzothiazine-2-carboxylate
PubChem CID172704485
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Namemethyl 2H-1,4-benzothiazine-2-carboxylate
SMILESCOC(=O)C1C=Nc2ccccc2S1
InChIInChI=1S/C10H9NO2S/c1-13-10(12)9-6-11-7-4-2-3-5-8(7)14-9/h2-6,9H,1H3
InChIKeyDKBFISNECMCJEL-UHFFFAOYSA-N
XLogP2.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of methyl 2H-1,4-benzothiazine-2-carboxylate (CID 172704485) is methyl 2H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for methyl 2H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for methyl 2H-1,4-benzothiazine-2-carboxylate is COC(=O)C1C=Nc2ccccc2S1.
What is the InChIKey of methyl 2H-1,4-benzothiazine-2-carboxylate?
The InChIKey is DKBFISNECMCJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-13-10(12)9-6-11-7-4-2-3-5-8(7)14-9/h2-6,9H,1H3.
What are the key properties of methyl 2H-1,4-benzothiazine-2-carboxylate?
methyl 2H-1,4-benzothiazine-2-carboxylate has a molecular weight of 207.25 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 172704485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).