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

C23H26ClN3O4S — CID 98154585

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

methyl (5S)-5-(3-chlorophenyl)-7-ethyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98154585) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is methyl (5S)-5-(3-chlorophenyl)-7-ethyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-5-(3-chlorophenyl)-7-ethyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98154585
• Molecular Formula: C23H26ClN3O4S
• Molecular Weight: 476.00 g/mol
• Exact Mass: 475.13
• IUPAC Name: methyl (5S)-5-(3-chlorophenyl)-7-ethyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2cccc(Cl)c2)N2C(CC(=O)NC[C@H]3CCCO3)=CSC2=N1
• InChI: InChI=1S/C23H26ClN3O4S/c1-3-18-20(22(29)30-2)21(14-6-4-7-15(24)10-14)27-16(13-32-23(27)26-18)11-19(28)25-12-17-8-5-9-31-17/h4,6-7,10,13,17,21H,3,5,8-9,11-12H2,1-2H3,(H,25,28)/t17-,21+/m1/s1
• InChIKey: FUAONVRTXOEJLD-UTKZUKDTSA-N
• XLogP: 4.16
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.00
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (5S)-5-(3-chlorophenyl)-7-ethyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98154585) is methyl (5S)-5-(3-chlorophenyl)-7-ethyl-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 methyl (5S)-5-(3-chlorophenyl)-7-ethyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5S)-5-(3-chlorophenyl)-7-ethyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2cccc(Cl)c2)N2C(CC(=O)NC[C@H]3CCCO3)=CSC2=N1.

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

The InChIKey is FUAONVRTXOEJLD-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H26ClN3O4S/c1-3-18-20(22(29)30-2)21(14-6-4-7-15(24)10-14)27-16(13-32-23(27)26-18)11-19(28)25-12-17-8-5-9-31-17/h4,6-7,10,13,17,21H,3,5,8-9,11-12H2,1-2H3,(H,25,28)/t17-,21+/m1/s1.

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

methyl (5S)-5-(3-chlorophenyl)-7-ethyl-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 476.00 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-5-(3-chlorophenyl)-7-ethyl-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 98154585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).