2-(2-amino-2-oxoethyl)-1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazine-8-carboxylic acid

C13H13N3O4S — CID 22752634

IUPAC2-(2-amino-2-oxoethyl)-1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazine-8-carboxylic acid
SMILESNC(=O)CN1CC2CSc3ccc(C(=O)O)cc3N2C1=O
InChIInChI=1S/C13H13N3O4S/c14-11(17)5-15-4-8-6-21-10-2-1-7(12(18)19)3-9(10)16(8)13(15)20/h1-3,8H,4-6H2,(H2,14,17)(H,18,19)
InChIKeyLRXWMJRFBMZZCT-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.59
Rot. Bonds3

About 2-(2-amino-2-oxoethyl)-1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazine-8-carboxylic acid

2-(2-amino-2-oxoethyl)-1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazine-8-carboxylic acid (PubChem CID 22752634) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethyl)-1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazine-8-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-2-oxoethyl)-1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazine-8-carboxylic acid
PubChem CID22752634
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-(2-amino-2-oxoethyl)-1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazine-8-carboxylic acid
SMILESNC(=O)CN1CC2CSc3ccc(C(=O)O)cc3N2C1=O
InChIInChI=1S/C13H13N3O4S/c14-11(17)5-15-4-8-6-21-10-2-1-7(12(18)19)3-9(10)16(8)13(15)20/h1-3,8H,4-6H2,(H2,14,17)(H,18,19)
InChIKeyLRXWMJRFBMZZCT-UHFFFAOYSA-N
XLogP0.59
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethyl)-1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazine-8-carboxylic acid?
The IUPAC name of 2-(2-amino-2-oxoethyl)-1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazine-8-carboxylic acid (CID 22752634) is 2-(2-amino-2-oxoethyl)-1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazine-8-carboxylic acid.
What is the SMILES notation for 2-(2-amino-2-oxoethyl)-1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazine-8-carboxylic acid?
The canonical SMILES for 2-(2-amino-2-oxoethyl)-1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazine-8-carboxylic acid is NC(=O)CN1CC2CSc3ccc(C(=O)O)cc3N2C1=O.
What is the InChIKey of 2-(2-amino-2-oxoethyl)-1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazine-8-carboxylic acid?
The InChIKey is LRXWMJRFBMZZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c14-11(17)5-15-4-8-6-21-10-2-1-7(12(18)19)3-9(10)16(8)13(15)20/h1-3,8H,4-6H2,(H2,14,17)(H,18,19).
What are the key properties of 2-(2-amino-2-oxoethyl)-1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazine-8-carboxylic acid?
2-(2-amino-2-oxoethyl)-1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazine-8-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethyl)-1-oxo-3a,4-dihydro-3H-imidazo[5,1-c][1,4]benzothiazine-8-carboxylic acid is sourced from PubChem (CID 22752634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).