methyl spiro[1,4-benzothiazine-2,1'-cyclopropane]-3-carboxylate

C12H11NO2S — CID 11128209

IUPACmethyl spiro[1,4-benzothiazine-2,1'-cyclopropane]-3-carboxylate
SMILESCOC(=O)C1=Nc2ccccc2SC12CC2
InChIInChI=1S/C12H11NO2S/c1-15-11(14)10-12(6-7-12)16-9-5-3-2-4-8(9)13-10/h2-5H,6-7H2,1H3
InChIKeyZJQNPEPXZCVKLH-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.57
Rot. Bonds1

About methyl spiro[1,4-benzothiazine-2,1'-cyclopropane]-3-carboxylate

methyl spiro[1,4-benzothiazine-2,1'-cyclopropane]-3-carboxylate (PubChem CID 11128209) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is methyl spiro[1,4-benzothiazine-2,1'-cyclopropane]-3-carboxylate.

Molecular Properties

Compound Namemethyl spiro[1,4-benzothiazine-2,1'-cyclopropane]-3-carboxylate
PubChem CID11128209
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Namemethyl spiro[1,4-benzothiazine-2,1'-cyclopropane]-3-carboxylate
SMILESCOC(=O)C1=Nc2ccccc2SC12CC2
InChIInChI=1S/C12H11NO2S/c1-15-11(14)10-12(6-7-12)16-9-5-3-2-4-8(9)13-10/h2-5H,6-7H2,1H3
InChIKeyZJQNPEPXZCVKLH-UHFFFAOYSA-N
XLogP2.57
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl spiro[1,4-benzothiazine-2,1'-cyclopropane]-3-carboxylate?
The IUPAC name of methyl spiro[1,4-benzothiazine-2,1'-cyclopropane]-3-carboxylate (CID 11128209) is methyl spiro[1,4-benzothiazine-2,1'-cyclopropane]-3-carboxylate.
What is the SMILES notation for methyl spiro[1,4-benzothiazine-2,1'-cyclopropane]-3-carboxylate?
The canonical SMILES for methyl spiro[1,4-benzothiazine-2,1'-cyclopropane]-3-carboxylate is COC(=O)C1=Nc2ccccc2SC12CC2.
What is the InChIKey of methyl spiro[1,4-benzothiazine-2,1'-cyclopropane]-3-carboxylate?
The InChIKey is ZJQNPEPXZCVKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-15-11(14)10-12(6-7-12)16-9-5-3-2-4-8(9)13-10/h2-5H,6-7H2,1H3.
What are the key properties of methyl spiro[1,4-benzothiazine-2,1'-cyclopropane]-3-carboxylate?
methyl spiro[1,4-benzothiazine-2,1'-cyclopropane]-3-carboxylate has a molecular weight of 233.29 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl spiro[1,4-benzothiazine-2,1'-cyclopropane]-3-carboxylate is sourced from PubChem (CID 11128209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).