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

C29H23NO3S — CID 46901432

IUPAC2-benzyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(Cc2ccccc2)sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12
InChIInChI=1S/C29H23NO3S/c31-25-17-22(16-21-11-6-10-19-9-4-5-12-23(19)21)26(20-13-14-20)28-30(25)27(29(32)33)24(34-28)15-18-7-2-1-3-8-18/h1-12,17,20H,13-16H2,(H,32,33)
InChIKeyVTWZBPNCNBFHII-UHFFFAOYSA-N
MW465.57 g/mol
LogP6.27
Rot. Bonds6

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

2-benzyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 46901432) has the molecular formula C29H23NO3S and a molecular weight of 465.57 g/mol. Its IUPAC name is 2-benzyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID46901432
Molecular FormulaC29H23NO3S
Molecular Weight465.57 g/mol
Exact Mass465.14
IUPAC Name2-benzyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(Cc2ccccc2)sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12
InChIInChI=1S/C29H23NO3S/c31-25-17-22(16-21-11-6-10-19-9-4-5-12-23(19)21)26(20-13-14-20)28-30(25)27(29(32)33)24(34-28)15-18-7-2-1-3-8-18/h1-12,17,20H,13-16H2,(H,32,33)
InChIKeyVTWZBPNCNBFHII-UHFFFAOYSA-N
XLogP6.27
TPSA58.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 2-benzyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 46901432) is 2-benzyl-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-benzyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 2-benzyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)c1c(Cc2ccccc2)sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12.
What is the InChIKey of 2-benzyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is VTWZBPNCNBFHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO3S/c31-25-17-22(16-21-11-6-10-19-9-4-5-12-23(19)21)26(20-13-14-20)28-30(25)27(29(32)33)24(34-28)15-18-7-2-1-3-8-18/h1-12,17,20H,13-16H2,(H,32,33).
What are the key properties of 2-benzyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
2-benzyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 465.57 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 46901432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).