propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H29FI2N2O5S — CID 126056117

About propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-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 126056117) has the molecular formula C33H29FI2N2O5S and a molecular weight of 838.48 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-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: propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-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: 126056117
• Molecular Formula: C33H29FI2N2O5S
• Molecular Weight: 838.48 g/mol
• Exact Mass: 837.99
• IUPAC Name: propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(I)cc(I)c4OCc4ccccc4F)c(=O)n32)cc1
• InChI: InChI=1S/C33H29FI2N2O5S/c1-5-41-24-12-10-20(11-13-24)29-28(32(40)43-18(2)3)19(4)37-33-38(29)31(39)27(44-33)15-22-14-23(35)16-26(36)30(22)42-17-21-8-6-7-9-25(21)34/h6-16,18,29H,5,17H2,1-4H3/b27-15+/t29-/m0/s1
• InChIKey: ZQEMEXAEFLPFBP-IPAKXIGBSA-N
• XLogP: 6.51
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.48
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-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 propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126056117) is propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-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 propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-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 propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(I)cc(I)c4OCc4ccccc4F)c(=O)n32)cc1.

What is the InChIKey of propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-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 ZQEMEXAEFLPFBP-IPAKXIGBSA-N. The full InChI is InChI=1S/C33H29FI2N2O5S/c1-5-41-24-12-10-20(11-13-24)29-28(32(40)43-18(2)3)19(4)37-33-38(29)31(39)27(44-33)15-22-14-23(35)16-26(36)30(22)42-17-21-8-6-7-9-25(21)34/h6-16,18,29H,5,17H2,1-4H3/b27-15+/t29-/m0/s1.

What are the key properties of propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-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 838.48 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-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 126056117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).