(3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C26H19NO6S — CID 70681773

IUPAC(3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSc2c(-c3ccc4c(c3)OCO4)c(COc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C26H19NO6S/c28-23-11-17(12-31-20-7-3-5-15-4-1-2-6-18(15)20)24(25-27(23)19(13-34-25)26(29)30)16-8-9-21-22(10-16)33-14-32-21/h1-11,19H,12-14H2,(H,29,30)/t19-/m0/s1
InChIKeyRBPYIWBSTOKLGQ-IBGZPJMESA-N
MW473.51 g/mol
LogP4.71
Rot. Bonds5

About (3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

(3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 70681773) has the molecular formula C26H19NO6S and a molecular weight of 473.51 g/mol. Its IUPAC name is (3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID70681773
Molecular FormulaC26H19NO6S
Molecular Weight473.51 g/mol
Exact Mass473.09
IUPAC Name(3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSc2c(-c3ccc4c(c3)OCO4)c(COc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C26H19NO6S/c28-23-11-17(12-31-20-7-3-5-15-4-1-2-6-18(15)20)24(25-27(23)19(13-34-25)26(29)30)16-8-9-21-22(10-16)33-14-32-21/h1-11,19H,12-14H2,(H,29,30)/t19-/m0/s1
InChIKeyRBPYIWBSTOKLGQ-IBGZPJMESA-N
XLogP4.71
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 70681773) is (3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)[C@@H]1CSc2c(-c3ccc4c(c3)OCO4)c(COc3cccc4ccccc34)cc(=O)n21.
What is the InChIKey of (3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is RBPYIWBSTOKLGQ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H19NO6S/c28-23-11-17(12-31-20-7-3-5-15-4-1-2-6-18(15)20)24(25-27(23)19(13-34-25)26(29)30)16-8-9-21-22(10-16)33-14-32-21/h1-11,19H,12-14H2,(H,29,30)/t19-/m0/s1.
What are the key properties of (3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 473.51 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 70681773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).