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

C29H25NO4S — CID 70683896

IUPAC(3R)-8-cyclopropyl-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSc2c(C3CC3)c(Cc3cccc(COc4cccc5ccccc45)c3)cc(=O)n21
InChIInChI=1S/C29H25NO4S/c31-26-15-22(27(21-11-12-21)28-30(26)24(17-35-28)29(32)33)14-18-5-3-6-19(13-18)16-34-25-10-4-8-20-7-1-2-9-23(20)25/h1-10,13,15,21,24H,11-12,14,16-17H2,(H,32,33)/t24-/m0/s1
InChIKeyVHGTWBHMNGPLEM-DEOSSOPVSA-N
MW483.59 g/mol
LogP5.78
Rot. Bonds7

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

(3R)-8-cyclopropyl-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 70683896) has the molecular formula C29H25NO4S and a molecular weight of 483.59 g/mol. Its IUPAC name is (3R)-8-cyclopropyl-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-cyclopropyl-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID70683896
Molecular FormulaC29H25NO4S
Molecular Weight483.59 g/mol
Exact Mass483.15
IUPAC Name(3R)-8-cyclopropyl-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSc2c(C3CC3)c(Cc3cccc(COc4cccc5ccccc45)c3)cc(=O)n21
InChIInChI=1S/C29H25NO4S/c31-26-15-22(27(21-11-12-21)28-30(26)24(17-35-28)29(32)33)14-18-5-3-6-19(13-18)16-34-25-10-4-8-20-7-1-2-9-23(20)25/h1-10,13,15,21,24H,11-12,14,16-17H2,(H,32,33)/t24-/m0/s1
InChIKeyVHGTWBHMNGPLEM-DEOSSOPVSA-N
XLogP5.78
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-8-cyclopropyl-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-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)-8-cyclopropyl-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R)-8-cyclopropyl-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 70683896) is (3R)-8-cyclopropyl-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R)-8-cyclopropyl-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R)-8-cyclopropyl-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)[C@@H]1CSc2c(C3CC3)c(Cc3cccc(COc4cccc5ccccc45)c3)cc(=O)n21.
What is the InChIKey of (3R)-8-cyclopropyl-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is VHGTWBHMNGPLEM-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H25NO4S/c31-26-15-22(27(21-11-12-21)28-30(26)24(17-35-28)29(32)33)14-18-5-3-6-19(13-18)16-34-25-10-4-8-20-7-1-2-9-23(20)25/h1-10,13,15,21,24H,11-12,14,16-17H2,(H,32,33)/t24-/m0/s1.
What are the key properties of (3R)-8-cyclopropyl-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-8-cyclopropyl-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 483.59 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-cyclopropyl-7-[[3-(naphthalen-1-yloxymethyl)phenyl]methyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 70683896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).