ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H27ClF3IN2O7S — CID 124599185

About ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599185) has the molecular formula C34H27ClF3IN2O7S and a molecular weight of 827.01 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124599185
• Molecular Formula: C34H27ClF3IN2O7S
• Molecular Weight: 827.01 g/mol
• Exact Mass: 826.02
• IUPAC Name: ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(I)cc(OC)c3OCc3ccc(C(=O)OCC)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C34H27ClF3IN2O7S/c1-4-46-31(43)20-8-6-18(7-9-20)17-48-28-21(14-23(39)16-24(28)45-3)15-25-30(42)41-27(19-10-12-22(35)13-11-19)26(32(44)47-5-2)29(34(36,37)38)40-33(41)49-25/h6-16,27H,4-5,17H2,1-3H3/b25-15-/t27-/m0/s1
• InChIKey: FIUORSMVDSJAIO-MFCBUNOESA-N
• XLogP: 6.36
• TPSA: 105.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.01
LogP ≤ 5	6.36
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,5S)-5-(4-chlorophenyl)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599185) is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(I)cc(OC)c3OCc3ccc(C(=O)OCC)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FIUORSMVDSJAIO-MFCBUNOESA-N. The full InChI is InChI=1S/C34H27ClF3IN2O7S/c1-4-46-31(43)20-8-6-18(7-9-20)17-48-28-21(14-23(39)16-24(28)45-3)15-25-30(42)41-27(19-10-12-22(35)13-11-19)26(32(44)47-5-2)29(34(36,37)38)40-33(41)49-25/h6-16,27H,4-5,17H2,1-3H3/b25-15-/t27-/m0/s1.

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

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 827.01 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).