(3R)-8-(1,3-benzodioxol-5-yl)-6-(hydroxymethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C27H21NO7S — CID 70688154

IUPAC(3R)-8-(1,3-benzodioxol-5-yl)-6-(hydroxymethyl)-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)c(CO)c(=O)n21
InChIInChI=1S/C27H21NO7S/c29-11-18-19(12-33-21-7-3-5-15-4-1-2-6-17(15)21)24(16-8-9-22-23(10-16)35-14-34-22)26-28(25(18)30)20(13-36-26)27(31)32/h1-10,20,29H,11-14H2,(H,31,32)/t20-/m0/s1
InChIKeyVOVOCXRSKOWUPJ-FQEVSTJZSA-N
MW503.53 g/mol
LogP4.20
Rot. Bonds6

About (3R)-8-(1,3-benzodioxol-5-yl)-6-(hydroxymethyl)-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)-6-(hydroxymethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 70688154) has the molecular formula C27H21NO7S and a molecular weight of 503.53 g/mol. Its IUPAC name is (3R)-8-(1,3-benzodioxol-5-yl)-6-(hydroxymethyl)-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)-6-(hydroxymethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID70688154
Molecular FormulaC27H21NO7S
Molecular Weight503.53 g/mol
Exact Mass503.10
IUPAC Name(3R)-8-(1,3-benzodioxol-5-yl)-6-(hydroxymethyl)-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)c(CO)c(=O)n21
InChIInChI=1S/C27H21NO7S/c29-11-18-19(12-33-21-7-3-5-15-4-1-2-6-17(15)21)24(16-8-9-22-23(10-16)35-14-34-22)26-28(25(18)30)20(13-36-26)27(31)32/h1-10,20,29H,11-14H2,(H,31,32)/t20-/m0/s1
InChIKeyVOVOCXRSKOWUPJ-FQEVSTJZSA-N
XLogP4.20
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-8-(1,3-benzodioxol-5-yl)-6-(hydroxymethyl)-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)-6-(hydroxymethyl)-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)-6-(hydroxymethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 70688154) is (3R)-8-(1,3-benzodioxol-5-yl)-6-(hydroxymethyl)-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)-6-(hydroxymethyl)-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)-6-(hydroxymethyl)-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)c(CO)c(=O)n21.
What is the InChIKey of (3R)-8-(1,3-benzodioxol-5-yl)-6-(hydroxymethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is VOVOCXRSKOWUPJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H21NO7S/c29-11-18-19(12-33-21-7-3-5-15-4-1-2-6-17(15)21)24(16-8-9-22-23(10-16)35-14-34-22)26-28(25(18)30)20(13-36-26)27(31)32/h1-10,20,29H,11-14H2,(H,31,32)/t20-/m0/s1.
What are the key properties of (3R)-8-(1,3-benzodioxol-5-yl)-6-(hydroxymethyl)-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)-6-(hydroxymethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 503.53 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(1,3-benzodioxol-5-yl)-6-(hydroxymethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 70688154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).