3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylic acid

C13H14N2O3S — CID 3240735

IUPAC3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(=O)C(N1CCCC1)S2
InChIInChI=1S/C13H14N2O3S/c16-11-12(15-5-1-2-6-15)19-10-4-3-8(13(17)18)7-9(10)14-11/h3-4,7,12H,1-2,5-6H2,(H,14,16)(H,17,18)
InChIKeyGHLRMVGRWNFHBZ-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.85
Rot. Bonds2

About 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylic acid

3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylic acid (PubChem CID 3240735) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylic acid
PubChem CID3240735
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)NC(=O)C(N1CCCC1)S2
InChIInChI=1S/C13H14N2O3S/c16-11-12(15-5-1-2-6-15)19-10-4-3-8(13(17)18)7-9(10)14-11/h3-4,7,12H,1-2,5-6H2,(H,14,16)(H,17,18)
InChIKeyGHLRMVGRWNFHBZ-UHFFFAOYSA-N
XLogP1.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 699501
2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 3507590
3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 760993
(E)-3-(2-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)acetamido)benzoic acid
CID 2067498
3-(2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)acetamido)benzoic acid
CID 2876008
methyl 3-oxo-2-piperidin-1-yl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 3240502
methyl 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylate
CID 3242193
Methyl 2-(dipropylamino)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 4083996
4-(Phenylthio)-3-(propionylamino)benzoic acid
CID 6618929
4-Methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 1474969
Methyl 4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 2767715
Ethyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 4219195

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylic acid?
The IUPAC name of 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylic acid (CID 3240735) is 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylic acid.
What is the SMILES notation for 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylic acid?
The canonical SMILES for 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylic acid is O=C(O)c1ccc2c(c1)NC(=O)C(N1CCCC1)S2.
What is the InChIKey of 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylic acid?
The InChIKey is GHLRMVGRWNFHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-11-12(15-5-1-2-6-15)19-10-4-3-8(13(17)18)7-9(10)14-11/h3-4,7,12H,1-2,5-6H2,(H,14,16)(H,17,18).
What are the key properties of 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylic acid?
3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylic acid is sourced from PubChem (CID 3240735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).