lithium (3R)-8-(1H-indol-3-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

C27H19LiN2O3S — CID 70694404

About lithium (3R)-8-(1H-indol-3-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

lithium (3R)-8-(1H-indol-3-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 70694404) has the molecular formula C27H19LiN2O3S and a molecular weight of 458.47 g/mol. Its IUPAC name is lithium (3R)-8-(1H-indol-3-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: lithium (3R)-8-(1H-indol-3-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
• PubChem CID: 70694404
• Molecular Formula: C27H19LiN2O3S
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.13
• IUPAC Name: lithium (3R)-8-(1H-indol-3-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
• SMILES: O=C([O-])[C@@H]1CSc2c(-c3c[nH]c4ccccc34)c(Cc3cccc4ccccc34)cc(=O)n21.[Li+]
• InChI: InChI=1S/C27H20N2O3S.Li/c30-24-13-18(12-17-8-5-7-16-6-1-2-9-19(16)17)25(26-29(24)23(15-33-26)27(31)32)21-14-28-22-11-4-3-10-20(21)22;/h1-11,13-14,23,28H,12,15H2,(H,31,32);/q;+1/p-1/t23-;/m0./s1
• InChIKey: LKQRDGZEMDWMKE-BQAIUKQQSA-M
• XLogP: 1.14
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of lithium (3R)-8-(1H-indol-3-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?

The IUPAC name of lithium (3R)-8-(1H-indol-3-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 70694404) is lithium (3R)-8-(1H-indol-3-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

What is the SMILES notation for lithium (3R)-8-(1H-indol-3-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?

The canonical SMILES for lithium (3R)-8-(1H-indol-3-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is O=C([O-])[C@@H]1CSc2c(-c3c[nH]c4ccccc34)c(Cc3cccc4ccccc34)cc(=O)n21.[Li+].

What is the InChIKey of lithium (3R)-8-(1H-indol-3-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?

The InChIKey is LKQRDGZEMDWMKE-BQAIUKQQSA-M. The full InChI is InChI=1S/C27H20N2O3S.Li/c30-24-13-18(12-17-8-5-7-16-6-1-2-9-19(16)17)25(26-29(24)23(15-33-26)27(31)32)21-14-28-22-11-4-3-10-20(21)22;/h1-11,13-14,23,28H,12,15H2,(H,31,32);/q;+1/p-1/t23-;/m0./s1.

What are the key properties of lithium (3R)-8-(1H-indol-3-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?

lithium (3R)-8-(1H-indol-3-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate has a molecular weight of 458.47 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium (3R)-8-(1H-indol-3-yl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 70694404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).