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

C24H19NO4S2 — CID 70686032

IUPAC(3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSc2c(-c3cccs3)c(Cc3cccc4ccccc34)c(CO)c(=O)n21
InChIInChI=1S/C24H19NO4S2/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)/t19-/m0/s1
InChIKeyUCYPTLXUAOBYMK-IBGZPJMESA-N
MW449.55 g/mol
LogP4.54
Rot. Bonds5

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

(3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 70686032) has the molecular formula C24H19NO4S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID70686032
Molecular FormulaC24H19NO4S2
Molecular Weight449.55 g/mol
Exact Mass449.08
IUPAC Name(3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSc2c(-c3cccs3)c(Cc3cccc4ccccc34)c(CO)c(=O)n21
InChIInChI=1S/C24H19NO4S2/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)/t19-/m0/s1
InChIKeyUCYPTLXUAOBYMK-IBGZPJMESA-N
XLogP4.54
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 70686032) is (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)[C@@H]1CSc2c(-c3cccs3)c(Cc3cccc4ccccc34)c(CO)c(=O)n21.
What is the InChIKey of (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is UCYPTLXUAOBYMK-IBGZPJMESA-N. The full InChI is InChI=1S/C24H19NO4S2/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)/t19-/m0/s1.
What are the key properties of (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 449.55 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 70686032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).