ethyl (5S)-5-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H21BrCl2N2O4S — CID 126381527

About ethyl (5S)-5-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126381527) has the molecular formula C24H21BrCl2N2O4S and a molecular weight of 584.32 g/mol. Its IUPAC name is ethyl (5S)-5-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126381527
• Molecular Formula: C24H21BrCl2N2O4S
• Molecular Weight: 584.32 g/mol
• Exact Mass: 581.98
• IUPAC Name: ethyl (5S)-5-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1
• InChI: InChI=1S/C24H21BrCl2N2O4S/c1-4-32-23(30)20-13(2)28-24-29(7-8-34-24)21(20)15-9-17(25)22(19(10-15)31-3)33-12-14-5-6-16(26)11-18(14)27/h5-11,21H,4,12H2,1-3H3/t21-/m0/s1
• InChIKey: CNDBECCALIKYLZ-NRFANRHFSA-N
• XLogP: 7.11
• TPSA: 60.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.32
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126381527) is ethyl (5S)-5-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1.

What is the InChIKey of ethyl (5S)-5-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CNDBECCALIKYLZ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21BrCl2N2O4S/c1-4-32-23(30)20-13(2)28-24-29(7-8-34-24)21(20)15-9-17(25)22(19(10-15)31-3)33-12-14-5-6-16(26)11-18(14)27/h5-11,21H,4,12H2,1-3H3/t21-/m0/s1.

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

ethyl (5S)-5-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 584.32 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126381527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).