8-cyclopropyl-2-(4-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C29H23NO4S — CID 46901103

IUPAC8-cyclopropyl-2-(4-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCOc1ccc(-c2sc3c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n3c2C(=O)O)cc1
InChIInChI=1S/C29H23NO4S/c1-34-22-13-11-19(12-14-22)27-26(29(32)33)30-24(31)16-21(25(18-9-10-18)28(30)35-27)15-20-7-4-6-17-5-2-3-8-23(17)20/h2-8,11-14,16,18H,9-10,15H2,1H3,(H,32,33)
InChIKeySJUBIYMINBQSFS-UHFFFAOYSA-N
MW481.57 g/mol
LogP6.36
Rot. Bonds6

About 8-cyclopropyl-2-(4-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

8-cyclopropyl-2-(4-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 46901103) has the molecular formula C29H23NO4S and a molecular weight of 481.57 g/mol. Its IUPAC name is 8-cyclopropyl-2-(4-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name8-cyclopropyl-2-(4-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID46901103
Molecular FormulaC29H23NO4S
Molecular Weight481.57 g/mol
Exact Mass481.13
IUPAC Name8-cyclopropyl-2-(4-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCOc1ccc(-c2sc3c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n3c2C(=O)O)cc1
InChIInChI=1S/C29H23NO4S/c1-34-22-13-11-19(12-14-22)27-26(29(32)33)30-24(31)16-21(25(18-9-10-18)28(30)35-27)15-20-7-4-6-17-5-2-3-8-23(17)20/h2-8,11-14,16,18H,9-10,15H2,1H3,(H,32,33)
InChIKeySJUBIYMINBQSFS-UHFFFAOYSA-N
XLogP6.36
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-2-(4-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 8-cyclopropyl-2-(4-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 46901103) is 8-cyclopropyl-2-(4-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 8-cyclopropyl-2-(4-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 8-cyclopropyl-2-(4-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is COc1ccc(-c2sc3c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n3c2C(=O)O)cc1.
What is the InChIKey of 8-cyclopropyl-2-(4-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is SJUBIYMINBQSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO4S/c1-34-22-13-11-19(12-14-22)27-26(29(32)33)30-24(31)16-21(25(18-9-10-18)28(30)35-27)15-20-7-4-6-17-5-2-3-8-23(17)20/h2-8,11-14,16,18H,9-10,15H2,1H3,(H,32,33).
What are the key properties of 8-cyclopropyl-2-(4-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
8-cyclopropyl-2-(4-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 481.57 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-2-(4-methoxyphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 46901103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).