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

C29H23NO3S — CID 46901257

IUPAC8-cyclopropyl-2-(4-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCc1ccc(-c2sc3c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n3c2C(=O)O)cc1
InChIInChI=1S/C29H23NO3S/c1-17-9-11-20(12-10-17)27-26(29(32)33)30-24(31)16-22(25(19-13-14-19)28(30)34-27)15-21-7-4-6-18-5-2-3-8-23(18)21/h2-12,16,19H,13-15H2,1H3,(H,32,33)
InChIKeyDVOOMNUPZAOWQK-UHFFFAOYSA-N
MW465.57 g/mol
LogP6.66
Rot. Bonds5

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

8-cyclopropyl-2-(4-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 46901257) has the molecular formula C29H23NO3S and a molecular weight of 465.57 g/mol. Its IUPAC name is 8-cyclopropyl-2-(4-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name8-cyclopropyl-2-(4-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID46901257
Molecular FormulaC29H23NO3S
Molecular Weight465.57 g/mol
Exact Mass465.14
IUPAC Name8-cyclopropyl-2-(4-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCc1ccc(-c2sc3c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n3c2C(=O)O)cc1
InChIInChI=1S/C29H23NO3S/c1-17-9-11-20(12-10-17)27-26(29(32)33)30-24(31)16-22(25(19-13-14-19)28(30)34-27)15-21-7-4-6-18-5-2-3-8-23(18)21/h2-12,16,19H,13-15H2,1H3,(H,32,33)
InChIKeyDVOOMNUPZAOWQK-UHFFFAOYSA-N
XLogP6.66
TPSA58.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 117697069
CID 117697069
CID 46901432
CID 46901432
CID 46901102
CID 46901102
CID 46901254
CID 46901254
CID 46901256
CID 46901256
CID 46901429
CID 46901429
CID 46901100
CID 46901100
CID 46901101
CID 46901101
CID 166171376
CID 166171376
CID 166171545
CID 166171545
CID 166171550
CID 166171550
CID 166171555
CID 166171555

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-2-(4-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 8-cyclopropyl-2-(4-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 46901257) is 8-cyclopropyl-2-(4-methylphenyl)-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-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 8-cyclopropyl-2-(4-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is Cc1ccc(-c2sc3c(C4CC4)c(Cc4cccc5ccccc45)cc(=O)n3c2C(=O)O)cc1.
What is the InChIKey of 8-cyclopropyl-2-(4-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is DVOOMNUPZAOWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO3S/c1-17-9-11-20(12-10-17)27-26(29(32)33)30-24(31)16-22(25(19-13-14-19)28(30)34-27)15-21-7-4-6-18-5-2-3-8-23(18)21/h2-12,16,19H,13-15H2,1H3,(H,32,33).
What are the key properties of 8-cyclopropyl-2-(4-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
8-cyclopropyl-2-(4-methylphenyl)-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 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-2-(4-methylphenyl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 46901257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).