methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzothiazine-3-carboxylate

C10H13NO3S — CID 123663747

IUPACmethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzothiazine-3-carboxylate
SMILESCOC(=O)C1CSC2C(=O)CCCC2=N1
InChIInChI=1S/C10H13NO3S/c1-14-10(13)7-5-15-9-6(11-7)3-2-4-8(9)12/h7,9H,2-5H2,1H3
InChIKeyQETUOYNUOLTXDC-UHFFFAOYSA-N
MW227.28 g/mol
LogP0.84
Rot. Bonds1

About methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzothiazine-3-carboxylate

methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzothiazine-3-carboxylate (PubChem CID 123663747) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzothiazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzothiazine-3-carboxylate
PubChem CID123663747
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Namemethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzothiazine-3-carboxylate
SMILESCOC(=O)C1CSC2C(=O)CCCC2=N1
InChIInChI=1S/C10H13NO3S/c1-14-10(13)7-5-15-9-6(11-7)3-2-4-8(9)12/h7,9H,2-5H2,1H3
InChIKeyQETUOYNUOLTXDC-UHFFFAOYSA-N
XLogP0.84
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzothiazine-3-carboxylate?
The IUPAC name of methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzothiazine-3-carboxylate (CID 123663747) is methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzothiazine-3-carboxylate.
What is the SMILES notation for methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzothiazine-3-carboxylate?
The canonical SMILES for methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzothiazine-3-carboxylate is COC(=O)C1CSC2C(=O)CCCC2=N1.
What is the InChIKey of methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzothiazine-3-carboxylate?
The InChIKey is QETUOYNUOLTXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-14-10(13)7-5-15-9-6(11-7)3-2-4-8(9)12/h7,9H,2-5H2,1H3.
What are the key properties of methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzothiazine-3-carboxylate?
methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzothiazine-3-carboxylate has a molecular weight of 227.28 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxo-2,3,5,6,7,8a-hexahydro-1,4-benzothiazine-3-carboxylate is sourced from PubChem (CID 123663747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).