6,6-dimethyl-4-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine-2-carboxylic acid

C15H19NO3S — CID 65171062

IUPAC6,6-dimethyl-4-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine-2-carboxylic acid
SMILESCC1(C)CC2C(NC(C(=O)O)CS2=O)c2ccccc21
InChIInChI=1S/C15H19NO3S/c1-15(2)7-12-13(9-5-3-4-6-10(9)15)16-11(14(17)18)8-20(12)19/h3-6,11-13,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyGWDFCXBKTLRFTO-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.58
Rot. Bonds1

About 6,6-dimethyl-4-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine-2-carboxylic acid

6,6-dimethyl-4-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine-2-carboxylic acid (PubChem CID 65171062) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 6,6-dimethyl-4-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine-2-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-4-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine-2-carboxylic acid
PubChem CID65171062
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name6,6-dimethyl-4-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine-2-carboxylic acid
SMILESCC1(C)CC2C(NC(C(=O)O)CS2=O)c2ccccc21
InChIInChI=1S/C15H19NO3S/c1-15(2)7-12-13(9-5-3-4-6-10(9)15)16-11(14(17)18)8-20(12)19/h3-6,11-13,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyGWDFCXBKTLRFTO-UHFFFAOYSA-N
XLogP1.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6,6-dimethyl-4-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-4-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine-2-carboxylic acid?
The IUPAC name of 6,6-dimethyl-4-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine-2-carboxylic acid (CID 65171062) is 6,6-dimethyl-4-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine-2-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-4-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine-2-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-4-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine-2-carboxylic acid is CC1(C)CC2C(NC(C(=O)O)CS2=O)c2ccccc21.
What is the InChIKey of 6,6-dimethyl-4-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine-2-carboxylic acid?
The InChIKey is GWDFCXBKTLRFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-15(2)7-12-13(9-5-3-4-6-10(9)15)16-11(14(17)18)8-20(12)19/h3-6,11-13,16H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 6,6-dimethyl-4-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine-2-carboxylic acid?
6,6-dimethyl-4-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine-2-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-4-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f][1,4]benzothiazine-2-carboxylic acid is sourced from PubChem (CID 65171062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).