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

C24H21Cl2N3O4S — CID 126384574

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

ethyl (5S)-5-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126384574) has the molecular formula C24H21Cl2N3O4S and a molecular weight of 518.42 g/mol. Its IUPAC name is ethyl (5S)-5-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126384574
• Molecular Formula: C24H21Cl2N3O4S
• Molecular Weight: 518.42 g/mol
• Exact Mass: 517.06
• IUPAC Name: ethyl (5S)-5-[2-[2-(3,4-dichloroanilino)-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]1c1ccccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H21Cl2N3O4S/c1-3-32-23(31)21-14(2)27-24-29(10-11-34-24)22(21)16-6-4-5-7-19(16)33-13-20(30)28-15-8-9-17(25)18(26)12-15/h4-12,22H,3,13H2,1-2H3,(H,28,30)/t22-/m0/s1
• InChIKey: FHJPPIRWQQRLGH-QFIPXVFZSA-N
• XLogP: 5.78
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.42
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126384574) is ethyl (5S)-5-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-[2-[2-(3,4-dichloroanilino)-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]1c1ccccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1.

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

The InChIKey is FHJPPIRWQQRLGH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21Cl2N3O4S/c1-3-32-23(31)21-14(2)27-24-29(10-11-34-24)22(21)16-6-4-5-7-19(16)33-13-20(30)28-15-8-9-17(25)18(26)12-15/h4-12,22H,3,13H2,1-2H3,(H,28,30)/t22-/m0/s1.

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

ethyl (5S)-5-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 518.42 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-[2-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126384574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).