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

C28H21NO3S — CID 46901102

IUPAC8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12
InChIInChI=1S/C28H21NO3S/c30-23-16-21(15-20-11-6-10-17-7-4-5-12-22(17)20)24(18-13-14-18)27-29(23)25(28(31)32)26(33-27)19-8-2-1-3-9-19/h1-12,16,18H,13-15H2,(H,31,32)
InChIKeyFOJPQRMSJTVRRF-UHFFFAOYSA-N
MW451.55 g/mol
LogP6.35
Rot. Bonds5

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

8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 46901102) has the molecular formula C28H21NO3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID46901102
Molecular FormulaC28H21NO3S
Molecular Weight451.55 g/mol
Exact Mass451.12
IUPAC Name8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12
InChIInChI=1S/C28H21NO3S/c30-23-16-21(15-20-11-6-10-17-7-4-5-12-22(17)20)24(18-13-14-18)27-29(23)25(28(31)32)26(33-27)19-8-2-1-3-9-19/h1-12,16,18H,13-15H2,(H,31,32)
InChIKeyFOJPQRMSJTVRRF-UHFFFAOYSA-N
XLogP6.35
TPSA58.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 46901102) is 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)c1c(-c2ccccc2)sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12.
What is the InChIKey of 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is FOJPQRMSJTVRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO3S/c30-23-16-21(15-20-11-6-10-17-7-4-5-12-22(17)20)24(18-13-14-18)27-29(23)25(28(31)32)26(33-27)19-8-2-1-3-9-19/h1-12,16,18H,13-15H2,(H,31,32).
What are the key properties of 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 451.55 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 46901102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).