(3R,4R)-2-methyl-1,1-dioxo-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol

C15H16N2O3S — CID 51690821

IUPAC(3R,4R)-2-methyl-1,1-dioxo-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
SMILESCN1[C@H](Cc2ccccn2)[C@H](O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H16N2O3S/c1-17-13(10-11-6-4-5-9-16-11)15(18)12-7-2-3-8-14(12)21(17,19)20/h2-9,13,15,18H,10H2,1H3/t13-,15-/m1/s1
InChIKeyVZYKVXKJYWQTMQ-UKRRQHHQSA-N
MW304.37 g/mol
LogP1.36
Rot. Bonds2

About (3R,4R)-2-methyl-1,1-dioxo-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol

(3R,4R)-2-methyl-1,1-dioxo-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol (PubChem CID 51690821) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is (3R,4R)-2-methyl-1,1-dioxo-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol.

Molecular Properties

Compound Name(3R,4R)-2-methyl-1,1-dioxo-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
PubChem CID51690821
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name(3R,4R)-2-methyl-1,1-dioxo-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
SMILESCN1[C@H](Cc2ccccn2)[C@H](O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H16N2O3S/c1-17-13(10-11-6-4-5-9-16-11)15(18)12-7-2-3-8-14(12)21(17,19)20/h2-9,13,15,18H,10H2,1H3/t13-,15-/m1/s1
InChIKeyVZYKVXKJYWQTMQ-UKRRQHHQSA-N
XLogP1.36
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-methyl-1,1-dioxo-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The IUPAC name of (3R,4R)-2-methyl-1,1-dioxo-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol (CID 51690821) is (3R,4R)-2-methyl-1,1-dioxo-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol.
What is the SMILES notation for (3R,4R)-2-methyl-1,1-dioxo-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The canonical SMILES for (3R,4R)-2-methyl-1,1-dioxo-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol is CN1[C@H](Cc2ccccn2)[C@H](O)c2ccccc2S1(=O)=O.
What is the InChIKey of (3R,4R)-2-methyl-1,1-dioxo-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The InChIKey is VZYKVXKJYWQTMQ-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-17-13(10-11-6-4-5-9-16-11)15(18)12-7-2-3-8-14(12)21(17,19)20/h2-9,13,15,18H,10H2,1H3/t13-,15-/m1/s1.
What are the key properties of (3R,4R)-2-methyl-1,1-dioxo-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
(3R,4R)-2-methyl-1,1-dioxo-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol has a molecular weight of 304.37 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-methyl-1,1-dioxo-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol is sourced from PubChem (CID 51690821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).