ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H30FN3O5S — CID 98425097

About ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98425097) has the molecular formula C32H30FN3O5S and a molecular weight of 587.67 g/mol. Its IUPAC name is ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98425097
• Molecular Formula: C32H30FN3O5S
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.19
• IUPAC Name: ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NCc3ccc(F)cc3)N2[C@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C32H30FN3O5S/c1-4-41-31(38)28-29(21-8-6-5-7-9-21)35-32-36(30(28)25-17-24(39-2)14-15-26(25)40-3)23(19-42-32)16-27(37)34-18-20-10-12-22(33)13-11-20/h5-15,17,19,30H,4,16,18H2,1-3H3,(H,34,37)/t30-/m0/s1
• InChIKey: KZLBAAIGNIVSCV-PMERELPUSA-N
• XLogP: 5.82
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98425097) is ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NCc3ccc(F)cc3)N2[C@H]1c1cc(OC)ccc1OC.

What is the InChIKey of ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KZLBAAIGNIVSCV-PMERELPUSA-N. The full InChI is InChI=1S/C32H30FN3O5S/c1-4-41-31(38)28-29(21-8-6-5-7-9-21)35-32-36(30(28)25-17-24(39-2)14-15-26(25)40-3)23(19-42-32)16-27(37)34-18-20-10-12-22(33)13-11-20/h5-15,17,19,30H,4,16,18H2,1-3H3,(H,34,37)/t30-/m0/s1.

What are the key properties of ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 587.67 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98425097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).