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

C22H19NO4S — CID 52916591

IUPAC(3R)-8-cyclopropyl-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(C3CC3)c(COc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C22H19NO4S/c24-19-10-15(11-27-18-7-3-5-13-4-1-2-6-16(13)18)20(14-8-9-14)21-23(19)17(12-28-21)22(25)26/h1-7,10,14,17H,8-9,11-12H2,(H,25,26)/t17-/m0/s1
InChIKeyIVSRRHQXGBPNST-KRWDZBQOSA-N
MW393.46 g/mol
LogP4.19
Rot. Bonds5

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

(3R)-8-cyclopropyl-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 52916591) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is (3R)-8-cyclopropyl-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-cyclopropyl-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID52916591
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name(3R)-8-cyclopropyl-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(C3CC3)c(COc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C22H19NO4S/c24-19-10-15(11-27-18-7-3-5-13-4-1-2-6-16(13)18)20(14-8-9-14)21-23(19)17(12-28-21)22(25)26/h1-7,10,14,17H,8-9,11-12H2,(H,25,26)/t17-/m0/s1
InChIKeyIVSRRHQXGBPNST-KRWDZBQOSA-N
XLogP4.19
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-cyclopropyl-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-cyclopropyl-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 52916591) is (3R)-8-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C3CC3)c(COc3cccc4ccccc34)cc(=O)n21.
What is the InChIKey of (3R)-8-cyclopropyl-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is IVSRRHQXGBPNST-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19NO4S/c24-19-10-15(11-27-18-7-3-5-13-4-1-2-6-16(13)18)20(14-8-9-14)21-23(19)17(12-28-21)22(25)26/h1-7,10,14,17H,8-9,11-12H2,(H,25,26)/t17-/m0/s1.
What are the key properties of (3R)-8-cyclopropyl-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-8-cyclopropyl-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 393.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-cyclopropyl-7-(naphthalen-1-yloxymethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 52916591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).