3-tert-butyl-6-(3,3-dimethyl-2-oxobutyl)-1,1-dioxo-2H-1λ6,2-benzothiazine-7-carboxylic acid

C19H25NO5S — CID 6711653

IUPAC3-tert-butyl-6-(3,3-dimethyl-2-oxobutyl)-1,1-dioxo-2H-1λ6,2-benzothiazine-7-carboxylic acid
SMILESCC(C)(C)C(=O)Cc1cc2c(cc1C(=O)O)S(=O)(=O)NC(C(C)(C)C)=C2
InChIInChI=1S/C19H25NO5S/c1-18(2,3)15-8-12-7-11(9-16(21)19(4,5)6)13(17(22)23)10-14(12)26(24,25)20-15/h7-8,10,20H,9H2,1-6H3,(H,22,23)
InChIKeyCBLGMKJWLSLWJF-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.22
Rot. Bonds3

About 3-tert-butyl-6-(3,3-dimethyl-2-oxobutyl)-1,1-dioxo-2H-1λ6,2-benzothiazine-7-carboxylic acid

3-tert-butyl-6-(3,3-dimethyl-2-oxobutyl)-1,1-dioxo-2H-1λ6,2-benzothiazine-7-carboxylic acid (PubChem CID 6711653) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-tert-butyl-6-(3,3-dimethyl-2-oxobutyl)-1,1-dioxo-2H-1λ6,2-benzothiazine-7-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-6-(3,3-dimethyl-2-oxobutyl)-1,1-dioxo-2H-1λ6,2-benzothiazine-7-carboxylic acid
PubChem CID6711653
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name3-tert-butyl-6-(3,3-dimethyl-2-oxobutyl)-1,1-dioxo-2H-1λ6,2-benzothiazine-7-carboxylic acid
SMILESCC(C)(C)C(=O)Cc1cc2c(cc1C(=O)O)S(=O)(=O)NC(C(C)(C)C)=C2
InChIInChI=1S/C19H25NO5S/c1-18(2,3)15-8-12-7-11(9-16(21)19(4,5)6)13(17(22)23)10-14(12)26(24,25)20-15/h7-8,10,20H,9H2,1-6H3,(H,22,23)
InChIKeyCBLGMKJWLSLWJF-UHFFFAOYSA-N
XLogP3.22
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(3,3-dimethyl-2-oxobutyl)-1,1-dioxo-2H-1λ6,2-benzothiazine-7-carboxylic acid?
The IUPAC name of 3-tert-butyl-6-(3,3-dimethyl-2-oxobutyl)-1,1-dioxo-2H-1λ6,2-benzothiazine-7-carboxylic acid (CID 6711653) is 3-tert-butyl-6-(3,3-dimethyl-2-oxobutyl)-1,1-dioxo-2H-1λ6,2-benzothiazine-7-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-6-(3,3-dimethyl-2-oxobutyl)-1,1-dioxo-2H-1λ6,2-benzothiazine-7-carboxylic acid?
The canonical SMILES for 3-tert-butyl-6-(3,3-dimethyl-2-oxobutyl)-1,1-dioxo-2H-1λ6,2-benzothiazine-7-carboxylic acid is CC(C)(C)C(=O)Cc1cc2c(cc1C(=O)O)S(=O)(=O)NC(C(C)(C)C)=C2.
What is the InChIKey of 3-tert-butyl-6-(3,3-dimethyl-2-oxobutyl)-1,1-dioxo-2H-1λ6,2-benzothiazine-7-carboxylic acid?
The InChIKey is CBLGMKJWLSLWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-18(2,3)15-8-12-7-11(9-16(21)19(4,5)6)13(17(22)23)10-14(12)26(24,25)20-15/h7-8,10,20H,9H2,1-6H3,(H,22,23).
What are the key properties of 3-tert-butyl-6-(3,3-dimethyl-2-oxobutyl)-1,1-dioxo-2H-1λ6,2-benzothiazine-7-carboxylic acid?
3-tert-butyl-6-(3,3-dimethyl-2-oxobutyl)-1,1-dioxo-2H-1λ6,2-benzothiazine-7-carboxylic acid has a molecular weight of 379.48 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(3,3-dimethyl-2-oxobutyl)-1,1-dioxo-2H-1λ6,2-benzothiazine-7-carboxylic acid is sourced from PubChem (CID 6711653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).