propan-2-yl (5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H35N3O5S — CID 98175194

About propan-2-yl (5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98175194) has the molecular formula C31H35N3O5S and a molecular weight of 561.70 g/mol. Its IUPAC name is propan-2-yl (5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98175194
• Molecular Formula: C31H35N3O5S
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.23
• IUPAC Name: propan-2-yl (5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)N4CCCC4)N32)ccc1OCc1ccccc1
• InChI: InChI=1S/C31H35N3O5S/c1-20(2)39-30(36)28-21(3)32-31-34(24(19-40-31)17-27(35)33-14-8-9-15-33)29(28)23-12-13-25(26(16-23)37-4)38-18-22-10-6-5-7-11-22/h5-7,10-13,16,19-20,29H,8-9,14-15,17-18H2,1-4H3/t29-/m0/s1
• InChIKey: HCNWWKXNAIFJHD-LJAQVGFWSA-N
• XLogP: 5.81
• TPSA: 80.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98175194) is propan-2-yl (5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)N4CCCC4)N32)ccc1OCc1ccccc1.

What is the InChIKey of propan-2-yl (5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HCNWWKXNAIFJHD-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-20(2)39-30(36)28-21(3)32-31-34(24(19-40-31)17-27(35)33-14-8-9-15-33)29(28)23-12-13-25(26(16-23)37-4)38-18-22-10-6-5-7-11-22/h5-7,10-13,16,19-20,29H,8-9,14-15,17-18H2,1-4H3/t29-/m0/s1.

What are the key properties of propan-2-yl (5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 561.70 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98175194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).