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

C33H29BrFIN2O7S — CID 124602332

About ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124602332) has the molecular formula C33H29BrFIN2O7S and a molecular weight of 823.47 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124602332
• Molecular Formula: C33H29BrFIN2O7S
• Molecular Weight: 823.47 g/mol
• Exact Mass: 821.99
• IUPAC Name: ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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)c(OCc4ccc(F)cc4)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br
• InChI: InChI=1S/C33H29BrFIN2O7S/c1-6-44-32(40)28-17(2)37-33-38(29(28)21-14-24(41-3)25(42-4)15-22(21)34)31(39)27(46-33)13-19-11-23(36)30(26(12-19)43-5)45-16-18-7-9-20(35)10-8-18/h7-15,29H,6,16H2,1-5H3/b27-13-/t29-/m0/s1
• InChIKey: TWCYLPAXPKKPTJ-HWMKKPCCSA-N
• XLogP: 5.91
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.47
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124602332) is ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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)c(OCc4ccc(F)cc4)c(OC)c3)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-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is TWCYLPAXPKKPTJ-HWMKKPCCSA-N. The full InChI is InChI=1S/C33H29BrFIN2O7S/c1-6-44-32(40)28-17(2)37-33-38(29(28)21-14-24(41-3)25(42-4)15-22(21)34)31(39)27(46-33)13-19-11-23(36)30(26(12-19)43-5)45-16-18-7-9-20(35)10-8-18/h7-15,29H,6,16H2,1-5H3/b27-13-/t29-/m0/s1.

What are the key properties of ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]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-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 823.47 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124602332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).