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

C32H23NO6S — CID 70690189

IUPAC(2R,3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2ccccc2)Sc2c(-c3ccc4c(c3)OCO4)c(COc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C32H23NO6S/c34-27-16-22(17-37-24-12-6-10-19-7-4-5-11-23(19)24)28(21-13-14-25-26(15-21)39-18-38-25)31-33(27)29(32(35)36)30(40-31)20-8-2-1-3-9-20/h1-16,29-30H,17-18H2,(H,35,36)/t29-,30+/m0/s1
InChIKeyRQNQUJHGONHSMT-XZWHSSHBSA-N
MW549.60 g/mol
LogP6.45
Rot. Bonds6

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

(2R,3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 70690189) has the molecular formula C32H23NO6S and a molecular weight of 549.60 g/mol. Its IUPAC name is (2R,3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID70690189
Molecular FormulaC32H23NO6S
Molecular Weight549.60 g/mol
Exact Mass549.12
IUPAC Name(2R,3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2ccccc2)Sc2c(-c3ccc4c(c3)OCO4)c(COc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C32H23NO6S/c34-27-16-22(17-37-24-12-6-10-19-7-4-5-11-23(19)24)28(21-13-14-25-26(15-21)39-18-38-25)31-33(27)29(32(35)36)30(40-31)20-8-2-1-3-9-20/h1-16,29-30H,17-18H2,(H,35,36)/t29-,30+/m0/s1
InChIKeyRQNQUJHGONHSMT-XZWHSSHBSA-N
XLogP6.45
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2-phenyl-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 (2R,3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (2R,3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 70690189) is (2R,3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)[C@@H]1[C@@H](c2ccccc2)Sc2c(-c3ccc4c(c3)OCO4)c(COc3cccc4ccccc34)cc(=O)n21.
What is the InChIKey of (2R,3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is RQNQUJHGONHSMT-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H23NO6S/c34-27-16-22(17-37-24-12-6-10-19-7-4-5-11-23(19)24)28(21-13-14-25-26(15-21)39-18-38-25)31-33(27)29(32(35)36)30(40-31)20-8-2-1-3-9-20/h1-16,29-30H,17-18H2,(H,35,36)/t29-,30+/m0/s1.
What are the key properties of (2R,3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(2R,3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 549.60 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-8-(1,3-benzodioxol-5-yl)-7-(naphthalen-1-yloxymethyl)-5-oxo-2-phenyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 70690189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).