methyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate

C14H16N2O3S — CID 3242193

IUPACmethyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C(N1CCCC1)S2
InChIInChI=1S/C14H16N2O3S/c1-19-14(18)9-4-5-11-10(8-9)15-12(17)13(20-11)16-6-2-3-7-16/h4-5,8,13H,2-3,6-7H2,1H3,(H,15,17)
InChIKeyVCGACLKNSIZGSQ-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.94
Rot. Bonds2

About methyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate

methyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 3242193) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is methyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate
PubChem CID3242193
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namemethyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C(N1CCCC1)S2
InChIInChI=1S/C14H16N2O3S/c1-19-14(18)9-4-5-11-10(8-9)15-12(17)13(20-11)16-6-2-3-7-16/h4-5,8,13H,2-3,6-7H2,1H3,(H,15,17)
InChIKeyVCGACLKNSIZGSQ-UHFFFAOYSA-N
XLogP1.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of methyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate (CID 3242193) is methyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for methyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C(N1CCCC1)S2.
What is the InChIKey of methyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is VCGACLKNSIZGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-19-14(18)9-4-5-11-10(8-9)15-12(17)13(20-11)16-6-2-3-7-16/h4-5,8,13H,2-3,6-7H2,1H3,(H,15,17).
What are the key properties of methyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate?
methyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 3242193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).