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

C29H21NO4S — CID 46901254

IUPAC2-benzoyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(c1ccccc1)c1sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n2c1C(=O)O
InChIInChI=1S/C29H21NO4S/c31-23-16-21(15-20-11-6-10-17-7-4-5-12-22(17)20)24(18-13-14-18)28-30(23)25(29(33)34)27(35-28)26(32)19-8-2-1-3-9-19/h1-12,16,18H,13-15H2,(H,33,34)
InChIKeyMOEWJCZKHUJZJU-UHFFFAOYSA-N
MW479.56 g/mol
LogP5.91
Rot. Bonds6

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

2-benzoyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 46901254) has the molecular formula C29H21NO4S and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-benzoyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-benzoyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID46901254
Molecular FormulaC29H21NO4S
Molecular Weight479.56 g/mol
Exact Mass479.12
IUPAC Name2-benzoyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(c1ccccc1)c1sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n2c1C(=O)O
InChIInChI=1S/C29H21NO4S/c31-23-16-21(15-20-11-6-10-17-7-4-5-12-22(17)20)24(18-13-14-18)28-30(23)25(29(33)34)27(35-28)26(32)19-8-2-1-3-9-19/h1-12,16,18H,13-15H2,(H,33,34)
InChIKeyMOEWJCZKHUJZJU-UHFFFAOYSA-N
XLogP5.91
TPSA75.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 2-benzoyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 46901254) is 2-benzoyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-benzoyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 2-benzoyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is O=C(c1ccccc1)c1sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n2c1C(=O)O.
What is the InChIKey of 2-benzoyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is MOEWJCZKHUJZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO4S/c31-23-16-21(15-20-11-6-10-17-7-4-5-12-22(17)20)24(18-13-14-18)28-30(23)25(29(33)34)27(35-28)26(32)19-8-2-1-3-9-19/h1-12,16,18H,13-15H2,(H,33,34).
What are the key properties of 2-benzoyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
2-benzoyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 479.56 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 46901254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).