methyl (5R)-5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H21ClN4O3S — CID 98357984

About methyl (5R)-5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98357984) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is methyl (5R)-5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98357984
• Molecular Formula: C23H21ClN4O3S
• Molecular Weight: 468.97 g/mol
• Exact Mass: 468.10
• IUPAC Name: methyl (5R)-5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccnc3)N2[C@@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C23H21ClN4O3S/c1-14-20(22(30)31-2)21(16-6-3-7-17(24)9-16)28-18(13-32-23(28)27-14)10-19(29)26-12-15-5-4-8-25-11-15/h3-9,11,13,21H,10,12H2,1-2H3,(H,26,29)/t21-/m1/s1
• InChIKey: MJBIGRYEVJUEOB-OAQYLSRUSA-N
• XLogP: 4.19
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.97
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5R)-5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98357984) is methyl (5R)-5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5R)-5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5R)-5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccnc3)N2[C@@H]1c1cccc(Cl)c1.

What is the InChIKey of methyl (5R)-5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MJBIGRYEVJUEOB-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c1-14-20(22(30)31-2)21(16-6-3-7-17(24)9-16)28-18(13-32-23(28)27-14)10-19(29)26-12-15-5-4-8-25-11-15/h3-9,11,13,21H,10,12H2,1-2H3,(H,26,29)/t21-/m1/s1.

What are the key properties of methyl (5R)-5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5R)-5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 468.97 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98357984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).