ethyl (5S)-5-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H29N3O5S — CID 126380311

About ethyl (5S)-5-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126380311) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is ethyl (5S)-5-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126380311
• Molecular Formula: C27H29N3O5S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.18
• IUPAC Name: ethyl (5S)-5-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2ccccc2C)c(OCC)c1
• InChI: InChI=1S/C27H29N3O5S/c1-5-33-22-15-19(11-12-21(22)35-16-23(31)29-20-10-8-7-9-17(20)3)25-24(26(32)34-6-2)18(4)28-27-30(25)13-14-36-27/h7-15,25H,5-6,16H2,1-4H3,(H,29,31)/t25-/m0/s1
• InChIKey: OKXGNQUWHGDNLY-VWLOTQADSA-N
• XLogP: 5.18
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126380311) is ethyl (5S)-5-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-5-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-5-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2ccccc2C)c(OCC)c1.

What is the InChIKey of ethyl (5S)-5-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OKXGNQUWHGDNLY-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-5-33-22-15-19(11-12-21(22)35-16-23(31)29-20-10-8-7-9-17(20)3)25-24(26(32)34-6-2)18(4)28-27-30(25)13-14-36-27/h7-15,25H,5-6,16H2,1-4H3,(H,29,31)/t25-/m0/s1.

What are the key properties of ethyl (5S)-5-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-5-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126380311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).