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

C30H24Br2N2O4S — CID 126056792

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

methyl (2Z,5S)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126056792) has the molecular formula C30H24Br2N2O4S and a molecular weight of 668.41 g/mol. Its IUPAC name is methyl (2Z,5S)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5S)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126056792
• Molecular Formula: C30H24Br2N2O4S
• Molecular Weight: 668.41 g/mol
• Exact Mass: 665.98
• IUPAC Name: methyl (2Z,5S)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(OCc4ccccc4)c(Br)c3)c2=O)=N1
• InChI: InChI=1S/C30H24Br2N2O4S/c1-3-23-25(29(36)37-2)26(20-12-8-5-9-13-20)34-28(35)24(39-30(34)33-23)16-19-14-21(31)27(22(32)15-19)38-17-18-10-6-4-7-11-18/h4-16,26H,3,17H2,1-2H3/b24-16-/t26-/m0/s1
• InChIKey: VCYQKPFOHULEMP-SJJVXOANSA-N
• XLogP: 5.90
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.41
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2Z,5S)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126056792) is methyl (2Z,5S)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5S)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(OCc4ccccc4)c(Br)c3)c2=O)=N1.

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

The InChIKey is VCYQKPFOHULEMP-SJJVXOANSA-N. The full InChI is InChI=1S/C30H24Br2N2O4S/c1-3-23-25(29(36)37-2)26(20-12-8-5-9-13-20)34-28(35)24(39-30(34)33-23)16-19-14-21(31)27(22(32)15-19)38-17-18-10-6-4-7-11-18/h4-16,26H,3,17H2,1-2H3/b24-16-/t26-/m0/s1.

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

methyl (2Z,5S)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 668.41 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126056792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).