propan-2-yl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H28ClN3O4S — CID 98153201

About propan-2-yl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98153201) has the molecular formula C24H28ClN3O4S and a molecular weight of 490.03 g/mol. Its IUPAC name is propan-2-yl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98153201
• Molecular Formula: C24H28ClN3O4S
• Molecular Weight: 490.03 g/mol
• Exact Mass: 489.15
• IUPAC Name: propan-2-yl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)N2C(CC(=O)NC[C@H]3CCCO3)=CSC2=N1
• InChI: InChI=1S/C24H28ClN3O4S/c1-14(2)32-23(30)21-15(3)27-24-28(22(21)18-8-4-5-9-19(18)25)16(13-33-24)11-20(29)26-12-17-7-6-10-31-17/h4-5,8-9,13-14,17,22H,6-7,10-12H2,1-3H3,(H,26,29)/t17-,22-/m1/s1
• InChIKey: ZNESKOVEDHGDAJ-VGOFRKELSA-N
• XLogP: 4.55
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.03
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98153201) is propan-2-yl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Cl)N2C(CC(=O)NC[C@H]3CCCO3)=CSC2=N1.

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

The InChIKey is ZNESKOVEDHGDAJ-VGOFRKELSA-N. The full InChI is InChI=1S/C24H28ClN3O4S/c1-14(2)32-23(30)21-15(3)27-24-28(22(21)18-8-4-5-9-19(18)25)16(13-33-24)11-20(29)26-12-17-7-6-10-31-17/h4-5,8-9,13-14,17,22H,6-7,10-12H2,1-3H3,(H,26,29)/t17-,22-/m1/s1.

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

propan-2-yl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 490.03 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5S)-5-(2-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98153201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).