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

C16H18N2O4S — CID 51690820

IUPAC(3R,4R)-2-(2-hydroxyethyl)-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
SMILESO=S1(=O)c2ccccc2[C@@H](O)[C@@H](Cc2cccnc2)N1CCO
InChIInChI=1S/C16H18N2O4S/c19-9-8-18-14(10-12-4-3-7-17-11-12)16(20)13-5-1-2-6-15(13)23(18,21)22/h1-7,11,14,16,19-20H,8-10H2/t14-,16-/m1/s1
InChIKeyGPIFGPWHQIQCBO-GDBMZVCRSA-N
MW334.40 g/mol
LogP0.72
Rot. Bonds4

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

(3R,4R)-2-(2-hydroxyethyl)-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol (PubChem CID 51690820) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is (3R,4R)-2-(2-hydroxyethyl)-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol.

Molecular Properties

Compound Name(3R,4R)-2-(2-hydroxyethyl)-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
PubChem CID51690820
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name(3R,4R)-2-(2-hydroxyethyl)-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
SMILESO=S1(=O)c2ccccc2[C@@H](O)[C@@H](Cc2cccnc2)N1CCO
InChIInChI=1S/C16H18N2O4S/c19-9-8-18-14(10-12-4-3-7-17-11-12)16(20)13-5-1-2-6-15(13)23(18,21)22/h1-7,11,14,16,19-20H,8-10H2/t14-,16-/m1/s1
InChIKeyGPIFGPWHQIQCBO-GDBMZVCRSA-N
XLogP0.72
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-(2-hydroxyethyl)-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The IUPAC name of (3R,4R)-2-(2-hydroxyethyl)-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol (CID 51690820) is (3R,4R)-2-(2-hydroxyethyl)-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol.
What is the SMILES notation for (3R,4R)-2-(2-hydroxyethyl)-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The canonical SMILES for (3R,4R)-2-(2-hydroxyethyl)-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol is O=S1(=O)c2ccccc2[C@@H](O)[C@@H](Cc2cccnc2)N1CCO.
What is the InChIKey of (3R,4R)-2-(2-hydroxyethyl)-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The InChIKey is GPIFGPWHQIQCBO-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H18N2O4S/c19-9-8-18-14(10-12-4-3-7-17-11-12)16(20)13-5-1-2-6-15(13)23(18,21)22/h1-7,11,14,16,19-20H,8-10H2/t14-,16-/m1/s1.
What are the key properties of (3R,4R)-2-(2-hydroxyethyl)-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
(3R,4R)-2-(2-hydroxyethyl)-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol has a molecular weight of 334.40 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-(2-hydroxyethyl)-1,1-dioxo-3-(pyridin-3-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol is sourced from PubChem (CID 51690820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).