2-(3,5,6-trimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid

C13H17NO4S — CID 84643300

IUPAC2-(3,5,6-trimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid
SMILESCc1ccc2c(c1C)NC(C)C(CC(=O)O)S2(=O)=O
InChIInChI=1S/C13H17NO4S/c1-7-4-5-10-13(8(7)2)14-9(3)11(6-12(15)16)19(10,17)18/h4-5,9,11,14H,6H2,1-3H3,(H,15,16)
InChIKeyMYAZEIHKYJLFAS-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.73
Rot. Bonds2

About 2-(3,5,6-trimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid

2-(3,5,6-trimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid (PubChem CID 84643300) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(3,5,6-trimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3,5,6-trimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid
PubChem CID84643300
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-(3,5,6-trimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid
SMILESCc1ccc2c(c1C)NC(C)C(CC(=O)O)S2(=O)=O
InChIInChI=1S/C13H17NO4S/c1-7-4-5-10-13(8(7)2)14-9(3)11(6-12(15)16)19(10,17)18/h4-5,9,11,14H,6H2,1-3H3,(H,15,16)
InChIKeyMYAZEIHKYJLFAS-UHFFFAOYSA-N
XLogP1.73
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5,6-trimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid?
The IUPAC name of 2-(3,5,6-trimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid (CID 84643300) is 2-(3,5,6-trimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid.
What is the SMILES notation for 2-(3,5,6-trimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid?
The canonical SMILES for 2-(3,5,6-trimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid is Cc1ccc2c(c1C)NC(C)C(CC(=O)O)S2(=O)=O.
What is the InChIKey of 2-(3,5,6-trimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid?
The InChIKey is MYAZEIHKYJLFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-7-4-5-10-13(8(7)2)14-9(3)11(6-12(15)16)19(10,17)18/h4-5,9,11,14H,6H2,1-3H3,(H,15,16).
What are the key properties of 2-(3,5,6-trimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid?
2-(3,5,6-trimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid has a molecular weight of 283.35 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5,6-trimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-2-yl)acetic acid is sourced from PubChem (CID 84643300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).