(3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C20H23NO3S — CID 70694396

About (3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

(3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 70694396) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
• PubChem CID: 70694396
• Molecular Formula: C20H23NO3S
• Molecular Weight: 357.48 g/mol
• Exact Mass: 357.14
• IUPAC Name: (3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
• SMILES: Cc1cccc(CCc2cc(=O)n3c(c2C(C)C)SC[C@H]3C(=O)O)c1
• InChI: InChI=1S/C20H23NO3S/c1-12(2)18-15(8-7-14-6-4-5-13(3)9-14)10-17(22)21-16(20(23)24)11-25-19(18)21/h4-6,9-10,12,16H,7-8,11H2,1-3H3,(H,23,24)/t16-/m0/s1
• InChIKey: RQDCXUQJYWCVAF-INIZCTEOSA-N
• XLogP: 3.80
• TPSA: 59.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.48
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?

The IUPAC name of (3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 70694396) is (3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

What is the SMILES notation for (3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?

The canonical SMILES for (3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is Cc1cccc(CCc2cc(=O)n3c(c2C(C)C)SC[C@H]3C(=O)O)c1.

What is the InChIKey of (3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?

The InChIKey is RQDCXUQJYWCVAF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-12(2)18-15(8-7-14-6-4-5-13(3)9-14)10-17(22)21-16(20(23)24)11-25-19(18)21/h4-6,9-10,12,16H,7-8,11H2,1-3H3,(H,23,24)/t16-/m0/s1.

What are the key properties of (3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?

(3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 357.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-[2-(3-methylphenyl)ethyl]-5-oxo-8-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 70694396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).