ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H20BrClN2O4S — CID 98219947

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

ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98219947) has the molecular formula C24H20BrClN2O4S and a molecular weight of 547.86 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98219947
• Molecular Formula: C24H20BrClN2O4S
• Molecular Weight: 547.86 g/mol
• Exact Mass: 546.00
• IUPAC Name: ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1
• InChI: InChI=1S/C24H20BrClN2O4S/c1-4-32-23(30)20-13(2)27-24-28(21(20)15-9-10-18(31-3)16(25)11-15)22(29)19(33-24)12-14-7-5-6-8-17(14)26/h5-12,21H,4H2,1-3H3/b19-12+/t21-/m0/s1
• InChIKey: KRXRPMSHHFXEID-SRKIZSPNSA-N
• XLogP: 4.22
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.86
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98219947) is ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1.

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

The InChIKey is KRXRPMSHHFXEID-SRKIZSPNSA-N. The full InChI is InChI=1S/C24H20BrClN2O4S/c1-4-32-23(30)20-13(2)27-24-28(21(20)15-9-10-18(31-3)16(25)11-15)22(29)19(33-24)12-14-7-5-6-8-17(14)26/h5-12,21H,4H2,1-3H3/b19-12+/t21-/m0/s1.

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

ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 547.86 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98219947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).