1,1-dioxo-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid

C12H21NO4S — CID 65171468

IUPAC1,1-dioxo-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid
SMILESCCCC1CCC2NC(C(=O)O)CS(=O)(=O)C2C1
InChIInChI=1S/C12H21NO4S/c1-2-3-8-4-5-9-11(6-8)18(16,17)7-10(13-9)12(14)15/h8-11,13H,2-7H2,1H3,(H,14,15)
InChIKeyKOEYTMSTAWUBQJ-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.80
Rot. Bonds3

About 1,1-dioxo-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid

1,1-dioxo-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid (PubChem CID 65171468) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1,1-dioxo-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid
PubChem CID65171468
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name1,1-dioxo-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid
SMILESCCCC1CCC2NC(C(=O)O)CS(=O)(=O)C2C1
InChIInChI=1S/C12H21NO4S/c1-2-3-8-4-5-9-11(6-8)18(16,17)7-10(13-9)12(14)15/h8-11,13H,2-7H2,1H3,(H,14,15)
InChIKeyKOEYTMSTAWUBQJ-UHFFFAOYSA-N
XLogP0.80
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid (CID 65171468) is 1,1-dioxo-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid is CCCC1CCC2NC(C(=O)O)CS(=O)(=O)C2C1.
What is the InChIKey of 1,1-dioxo-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid?
The InChIKey is KOEYTMSTAWUBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-2-3-8-4-5-9-11(6-8)18(16,17)7-10(13-9)12(14)15/h8-11,13H,2-7H2,1H3,(H,14,15).
What are the key properties of 1,1-dioxo-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid?
1,1-dioxo-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-7-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]thiazine-3-carboxylic acid is sourced from PubChem (CID 65171468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).