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

C25H23NO4S — CID 46901101

IUPAC8-cyclopropyl-2-(2-hydroxypropan-2-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCC(C)(O)c1sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n2c1C(=O)O
InChIInChI=1S/C25H23NO4S/c1-25(2,30)22-21(24(28)29)26-19(27)13-17(20(15-10-11-15)23(26)31-22)12-16-8-5-7-14-6-3-4-9-18(14)16/h3-9,13,15,30H,10-12H2,1-2H3,(H,28,29)
InChIKeyDIGCDJBQPBCQPK-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.91
Rot. Bonds5

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

8-cyclopropyl-2-(2-hydroxypropan-2-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 46901101) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 8-cyclopropyl-2-(2-hydroxypropan-2-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name8-cyclopropyl-2-(2-hydroxypropan-2-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID46901101
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC Name8-cyclopropyl-2-(2-hydroxypropan-2-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCC(C)(O)c1sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n2c1C(=O)O
InChIInChI=1S/C25H23NO4S/c1-25(2,30)22-21(24(28)29)26-19(27)13-17(20(15-10-11-15)23(26)31-22)12-16-8-5-7-14-6-3-4-9-18(14)16/h3-9,13,15,30H,10-12H2,1-2H3,(H,28,29)
InChIKeyDIGCDJBQPBCQPK-UHFFFAOYSA-N
XLogP4.91
TPSA79.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-2-(2-hydroxypropan-2-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 8-cyclopropyl-2-(2-hydroxypropan-2-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 46901101) is 8-cyclopropyl-2-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 8-cyclopropyl-2-(2-hydroxypropan-2-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is CC(C)(O)c1sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n2c1C(=O)O.
What is the InChIKey of 8-cyclopropyl-2-(2-hydroxypropan-2-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is DIGCDJBQPBCQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-25(2,30)22-21(24(28)29)26-19(27)13-17(20(15-10-11-15)23(26)31-22)12-16-8-5-7-14-6-3-4-9-18(14)16/h3-9,13,15,30H,10-12H2,1-2H3,(H,28,29).
What are the key properties of 8-cyclopropyl-2-(2-hydroxypropan-2-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
8-cyclopropyl-2-(2-hydroxypropan-2-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 433.53 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-2-(2-hydroxypropan-2-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 46901101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).