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

C30H34N4O5S — CID 98373361

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

ethyl (5S)-5-(2,3-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98373361) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is ethyl (5S)-5-(2,3-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(2,3-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98373361
• Molecular Formula: C30H34N4O5S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.22
• IUPAC Name: ethyl (5S)-5-(2,3-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-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)N3CCN(C)CC3)N2[C@H]1c1cccc(OC)c1OC
• InChI: InChI=1S/C30H34N4O5S/c1-5-39-29(36)25-26(20-10-7-6-8-11-20)31-30-34(27(25)22-12-9-13-23(37-3)28(22)38-4)21(19-40-30)18-24(35)33-16-14-32(2)15-17-33/h6-13,19,27H,5,14-18H2,1-4H3/t27-/m0/s1
• InChIKey: OZGVYNZBQBCNAR-MHZLTWQESA-N
• XLogP: 4.14
• TPSA: 83.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(2,3-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98373361) is ethyl (5S)-5-(2,3-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(2,3-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-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)N3CCN(C)CC3)N2[C@H]1c1cccc(OC)c1OC.

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

The InChIKey is OZGVYNZBQBCNAR-MHZLTWQESA-N. The full InChI is InChI=1S/C30H34N4O5S/c1-5-39-29(36)25-26(20-10-7-6-8-11-20)31-30-34(27(25)22-12-9-13-23(37-3)28(22)38-4)21(19-40-30)18-24(35)33-16-14-32(2)15-17-33/h6-13,19,27H,5,14-18H2,1-4H3/t27-/m0/s1.

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

ethyl (5S)-5-(2,3-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 562.69 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(2,3-dimethoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98373361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).