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

C35H31BrFIN2O8S — CID 126044908

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

ethyl (2Z,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126044908) has the molecular formula C35H31BrFIN2O8S and a molecular weight of 865.51 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126044908
• Molecular Formula: C35H31BrFIN2O8S
• Molecular Weight: 865.51 g/mol
• Exact Mass: 864.00
• IUPAC Name: ethyl (2Z,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-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(Br)c(OCc4ccc(F)cc4)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C35H31BrFIN2O8S/c1-5-45-27-16-22(9-12-26(27)47-18-29(41)44-4)31-30(34(43)46-6-2)19(3)39-35-40(31)33(42)28(49-35)15-21-13-24(36)32(25(38)14-21)48-17-20-7-10-23(37)11-8-20/h7-16,31H,5-6,17-18H2,1-4H3/b28-15-/t31-/m1/s1
• InChIKey: PBSURPIQNPZJLQ-LMWPEEHHSA-N
• XLogP: 5.83
• TPSA: 114.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.51
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126044908) is ethyl (2Z,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-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(Br)c(OCc4ccc(F)cc4)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

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

The InChIKey is PBSURPIQNPZJLQ-LMWPEEHHSA-N. The full InChI is InChI=1S/C35H31BrFIN2O8S/c1-5-45-27-16-22(9-12-26(27)47-18-29(41)44-4)31-30(34(43)46-6-2)19(3)39-35-40(31)33(42)28(49-35)15-21-13-24(36)32(25(38)14-21)48-17-20-7-10-23(37)11-8-20/h7-16,31H,5-6,17-18H2,1-4H3/b28-15-/t31-/m1/s1.

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

ethyl (2Z,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 865.51 g/mol, XLogP of 5.83, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126044908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).