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

C26H22BrIN2O6S — CID 126047789

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

methyl (2Z,5S)-2-[[3-bromo-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126047789) has the molecular formula C26H22BrIN2O6S and a molecular weight of 697.35 g/mol. Its IUPAC name is methyl (2Z,5S)-2-[[3-bromo-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]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-bromo-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126047789
• Molecular Formula: C26H22BrIN2O6S
• Molecular Weight: 697.35 g/mol
• Exact Mass: 695.94
• IUPAC Name: methyl (2Z,5S)-2-[[3-bromo-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]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(OCC(=O)OC)c(I)c3)c2=O)=N1
• InChI: InChI=1S/C26H22BrIN2O6S/c1-4-18-21(25(33)35-3)22(15-8-6-5-7-9-15)30-24(32)19(37-26(30)29-18)12-14-10-16(27)23(17(28)11-14)36-13-20(31)34-2/h5-12,22H,4,13H2,1-3H3/b19-12-/t22-/m0/s1
• InChIKey: ZYRHQEMENFFFCU-LPRAYXGFSA-N
• XLogP: 3.72
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.35
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S)-2-[[3-bromo-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]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-bromo-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126047789) is methyl (2Z,5S)-2-[[3-bromo-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]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-bromo-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]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-bromo-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]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(OCC(=O)OC)c(I)c3)c2=O)=N1.

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

The InChIKey is ZYRHQEMENFFFCU-LPRAYXGFSA-N. The full InChI is InChI=1S/C26H22BrIN2O6S/c1-4-18-21(25(33)35-3)22(15-8-6-5-7-9-15)30-24(32)19(37-26(30)29-18)12-14-10-16(27)23(17(28)11-14)36-13-20(31)34-2/h5-12,22H,4,13H2,1-3H3/b19-12-/t22-/m0/s1.

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

methyl (2Z,5S)-2-[[3-bromo-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 697.35 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-2-[[3-bromo-5-iodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126047789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).