5,12-dioxo-3,4-dihydro-2H-naphtho[3,2-g][1,4]benzothiazine-8-carboxylic acid

C17H11NO4S — CID 143165047

IUPAC5,12-dioxo-3,4-dihydro-2H-naphtho[3,2-g][1,4]benzothiazine-8-carboxylic acid
SMILESO=C(O)c1ccc2cc3c(cc2c1)C(=O)C1=C(SCCN1)C3=O
InChIInChI=1S/C17H11NO4S/c19-14-11-7-10-5-9(17(21)22)2-1-8(10)6-12(11)15(20)16-13(14)18-3-4-23-16/h1-2,5-7,18H,3-4H2,(H,21,22)
InChIKeyOAUGDSWFQUUVOK-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.46
Rot. Bonds1

About 5,12-dioxo-3,4-dihydro-2H-naphtho[3,2-g][1,4]benzothiazine-8-carboxylic acid

5,12-dioxo-3,4-dihydro-2H-naphtho[3,2-g][1,4]benzothiazine-8-carboxylic acid (PubChem CID 143165047) has the molecular formula C17H11NO4S and a molecular weight of 325.35 g/mol. Its IUPAC name is 5,12-dioxo-3,4-dihydro-2H-naphtho[3,2-g][1,4]benzothiazine-8-carboxylic acid.

Molecular Properties

Compound Name5,12-dioxo-3,4-dihydro-2H-naphtho[3,2-g][1,4]benzothiazine-8-carboxylic acid
PubChem CID143165047
Molecular FormulaC17H11NO4S
Molecular Weight325.35 g/mol
Exact Mass325.04
IUPAC Name5,12-dioxo-3,4-dihydro-2H-naphtho[3,2-g][1,4]benzothiazine-8-carboxylic acid
SMILESO=C(O)c1ccc2cc3c(cc2c1)C(=O)C1=C(SCCN1)C3=O
InChIInChI=1S/C17H11NO4S/c19-14-11-7-10-5-9(17(21)22)2-1-8(10)6-12(11)15(20)16-13(14)18-3-4-23-16/h1-2,5-7,18H,3-4H2,(H,21,22)
InChIKeyOAUGDSWFQUUVOK-UHFFFAOYSA-N
XLogP2.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,12-dioxo-3,4-dihydro-2H-naphtho[3,2-g][1,4]benzothiazine-8-carboxylic acid?
The IUPAC name of 5,12-dioxo-3,4-dihydro-2H-naphtho[3,2-g][1,4]benzothiazine-8-carboxylic acid (CID 143165047) is 5,12-dioxo-3,4-dihydro-2H-naphtho[3,2-g][1,4]benzothiazine-8-carboxylic acid.
What is the SMILES notation for 5,12-dioxo-3,4-dihydro-2H-naphtho[3,2-g][1,4]benzothiazine-8-carboxylic acid?
The canonical SMILES for 5,12-dioxo-3,4-dihydro-2H-naphtho[3,2-g][1,4]benzothiazine-8-carboxylic acid is O=C(O)c1ccc2cc3c(cc2c1)C(=O)C1=C(SCCN1)C3=O.
What is the InChIKey of 5,12-dioxo-3,4-dihydro-2H-naphtho[3,2-g][1,4]benzothiazine-8-carboxylic acid?
The InChIKey is OAUGDSWFQUUVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4S/c19-14-11-7-10-5-9(17(21)22)2-1-8(10)6-12(11)15(20)16-13(14)18-3-4-23-16/h1-2,5-7,18H,3-4H2,(H,21,22).
What are the key properties of 5,12-dioxo-3,4-dihydro-2H-naphtho[3,2-g][1,4]benzothiazine-8-carboxylic acid?
5,12-dioxo-3,4-dihydro-2H-naphtho[3,2-g][1,4]benzothiazine-8-carboxylic acid has a molecular weight of 325.35 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dioxo-3,4-dihydro-2H-naphtho[3,2-g][1,4]benzothiazine-8-carboxylic acid is sourced from PubChem (CID 143165047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).