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

C26H27N3O4S — CID 3981277

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

ethyl 5-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3981277) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is ethyl 5-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3981277
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: ethyl 5-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=CN2C1c1cccc(OCC(=O)Nc2ccc(C)c(C)c2)c1
• InChI: InChI=1S/C26H27N3O4S/c1-5-32-25(31)23-18(4)27-26-29(11-12-34-26)24(23)19-7-6-8-21(14-19)33-15-22(30)28-20-10-9-16(2)17(3)13-20/h6-14,24H,5,15H2,1-4H3,(H,28,30)
• InChIKey: OMEZVVOWRNZTCG-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3981277) is ethyl 5-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2C1c1cccc(OCC(=O)Nc2ccc(C)c(C)c2)c1.

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

The InChIKey is OMEZVVOWRNZTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-5-32-25(31)23-18(4)27-26-29(11-12-34-26)24(23)19-7-6-8-21(14-19)33-15-22(30)28-20-10-9-16(2)17(3)13-20/h6-14,24H,5,15H2,1-4H3,(H,28,30).

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

ethyl 5-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 477.59 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3981277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).