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

C25H21Br2ClN2O4S — CID 124599321

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

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599321) has the molecular formula C25H21Br2ClN2O4S and a molecular weight of 640.78 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124599321
• Molecular Formula: C25H21Br2ClN2O4S
• Molecular Weight: 640.78 g/mol
• Exact Mass: 637.93
• IUPAC Name: ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)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\c3cc(Br)cc(Br)c3OCC)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C25H21Br2ClN2O4S/c1-4-33-22-15(10-16(26)12-18(22)27)11-19-23(31)30-21(14-6-8-17(28)9-7-14)20(24(32)34-5-2)13(3)29-25(30)35-19/h6-12,21H,4-5H2,1-3H3/b19-11-/t21-/m0/s1
• InChIKey: DXNCFWSFYVFBFM-RZXXJPOTSA-N
• XLogP: 5.38
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599321) is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)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\c3cc(Br)cc(Br)c3OCC)c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is DXNCFWSFYVFBFM-RZXXJPOTSA-N. The full InChI is InChI=1S/C25H21Br2ClN2O4S/c1-4-33-22-15(10-16(26)12-18(22)27)11-19-23(31)30-21(14-6-8-17(28)9-7-14)20(24(32)34-5-2)13(3)29-25(30)35-19/h6-12,21H,4-5H2,1-3H3/b19-11-/t21-/m0/s1.

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

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 640.78 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).