2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C23H22N6O5S — CID 170350913

About 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 170350913) has the molecular formula C23H22N6O5S and a molecular weight of 494.53 g/mol. Its IUPAC name is 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 170350913
• Molecular Formula: C23H22N6O5S
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.14
• IUPAC Name: 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CN1CCC(O)(c2cc(-c3cccc(-c4nc(C(=O)O)c(CNc5ccn(C)n5)s4)c3)no2)C1=O
• InChI: InChI=1S/C23H22N6O5S/c1-28-9-7-23(33,22(28)32)17-11-15(27-34-17)13-4-3-5-14(10-13)20-25-19(21(30)31)16(35-20)12-24-18-6-8-29(2)26-18/h3-6,8,10-11,33H,7,9,12H2,1-2H3,(H,24,26)(H,30,31)
• InChIKey: LAMCJMDDSOXYML-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 146.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 170350913) is 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid is CN1CCC(O)(c2cc(-c3cccc(-c4nc(C(=O)O)c(CNc5ccn(C)n5)s4)c3)no2)C1=O.

What is the InChIKey of 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is LAMCJMDDSOXYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O5S/c1-28-9-7-23(33,22(28)32)17-11-15(27-34-17)13-4-3-5-14(10-13)20-25-19(21(30)31)16(35-20)12-24-18-6-8-29(2)26-18/h3-6,8,10-11,33H,7,9,12H2,1-2H3,(H,24,26)(H,30,31).

What are the key properties of 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid?

2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 494.53 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[(1-methylpyrazol-3-yl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 170350913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).