ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H26BrFI2N2O6S — CID 124602326

About ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124602326) has the molecular formula C32H26BrFI2N2O6S and a molecular weight of 919.34 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124602326
• Molecular Formula: C32H26BrFI2N2O6S
• Molecular Weight: 919.34 g/mol
• Exact Mass: 917.88
• IUPAC Name: ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]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(I)cc(I)c3OCc3ccccc3F)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br
• InChI: InChI=1S/C32H26BrFI2N2O6S/c1-5-43-31(40)27-16(2)37-32-38(28(27)20-13-24(41-3)25(42-4)14-21(20)33)30(39)26(45-32)11-18-10-19(35)12-23(36)29(18)44-15-17-8-6-7-9-22(17)34/h6-14,28H,5,15H2,1-4H3/b26-11-/t28-/m0/s1
• InChIKey: KLHIIOHLKILBJV-AUPFZTMHSA-N
• XLogP: 6.51
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.34
LogP ≤ 5	6.51
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 ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124602326) is ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]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(I)cc(I)c3OCc3ccccc3F)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br.

What is the InChIKey of ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KLHIIOHLKILBJV-AUPFZTMHSA-N. The full InChI is InChI=1S/C32H26BrFI2N2O6S/c1-5-43-31(40)27-16(2)37-32-38(28(27)20-13-24(41-3)25(42-4)14-21(20)33)30(39)26(45-32)11-18-10-19(35)12-23(36)29(18)44-15-17-8-6-7-9-22(17)34/h6-14,28H,5,15H2,1-4H3/b26-11-/t28-/m0/s1.

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

ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 919.34 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124602326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).