lithium (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

C24H18LiNO4S2 — CID 70686031

IUPAClithium (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESO=C([O-])[C@@H]1CSc2c(-c3cccs3)c(Cc3cccc4ccccc34)c(CO)c(=O)n21.[Li+]
InChIInChI=1S/C24H19NO4S2.Li/c26-12-18-17(11-15-7-3-6-14-5-1-2-8-16(14)15)21(20-9-4-10-30-20)23-25(22(18)27)19(13-31-23)24(28)29;/h1-10,19,26H,11-13H2,(H,28,29);/q;+1/p-1/t19-;/m0./s1
InChIKeyKGDDJSGXLXIQRB-FYZYNONXSA-M
MW455.49 g/mol
LogP0.21
Rot. Bonds5

About lithium (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

lithium (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 70686031) has the molecular formula C24H18LiNO4S2 and a molecular weight of 455.49 g/mol. Its IUPAC name is lithium (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namelithium (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
PubChem CID70686031
Molecular FormulaC24H18LiNO4S2
Molecular Weight455.49 g/mol
Exact Mass455.08
IUPAC Namelithium (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESO=C([O-])[C@@H]1CSc2c(-c3cccs3)c(Cc3cccc4ccccc34)c(CO)c(=O)n21.[Li+]
InChIInChI=1S/C24H19NO4S2.Li/c26-12-18-17(11-15-7-3-6-14-5-1-2-8-16(14)15)21(20-9-4-10-30-20)23-25(22(18)27)19(13-31-23)24(28)29;/h1-10,19,26H,11-13H2,(H,28,29);/q;+1/p-1/t19-;/m0./s1
InChIKeyKGDDJSGXLXIQRB-FYZYNONXSA-M
XLogP0.21
TPSA82.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze lithium (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The IUPAC name of lithium (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 70686031) is lithium (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.
What is the SMILES notation for lithium (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The canonical SMILES for lithium (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is O=C([O-])[C@@H]1CSc2c(-c3cccs3)c(Cc3cccc4ccccc34)c(CO)c(=O)n21.[Li+].
What is the InChIKey of lithium (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The InChIKey is KGDDJSGXLXIQRB-FYZYNONXSA-M. The full InChI is InChI=1S/C24H19NO4S2.Li/c26-12-18-17(11-15-7-3-6-14-5-1-2-8-16(14)15)21(20-9-4-10-30-20)23-25(22(18)27)19(13-31-23)24(28)29;/h1-10,19,26H,11-13H2,(H,28,29);/q;+1/p-1/t19-;/m0./s1.
What are the key properties of lithium (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
lithium (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 70686031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).