ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-iodo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H25ClF3IN2O5S — CID 124599175

About ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-iodo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-iodo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599175) has the molecular formula C35H25ClF3IN2O5S and a molecular weight of 805.01 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-iodo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-iodo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124599175
• Molecular Formula: C35H25ClF3IN2O5S
• Molecular Weight: 805.01 g/mol
• Exact Mass: 804.02
• IUPAC Name: ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-iodo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]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)c3OCc3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C35H25ClF3IN2O5S/c1-3-46-33(44)28-29(20-11-13-23(36)14-12-20)42-32(43)27(48-34(42)41-31(28)35(37,38)39)16-22-15-24(40)17-26(45-2)30(22)47-18-21-9-6-8-19-7-4-5-10-25(19)21/h4-17,29H,3,18H2,1-2H3/b27-16-/t29-/m1/s1
• InChIKey: LHIQDGGEBHUOAV-YVBHXKDBSA-N
• XLogP: 7.34
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.01
LogP ≤ 5	7.34
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 ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-iodo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-iodo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599175) is ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-iodo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-iodo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]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)c3OCc3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is LHIQDGGEBHUOAV-YVBHXKDBSA-N. The full InChI is InChI=1S/C35H25ClF3IN2O5S/c1-3-46-33(44)28-29(20-11-13-23(36)14-12-20)42-32(43)27(48-34(42)41-31(28)35(37,38)39)16-22-15-24(40)17-26(45-2)30(22)47-18-21-9-6-8-19-7-4-5-10-25(19)21/h4-17,29H,3,18H2,1-2H3/b27-16-/t29-/m1/s1.

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

ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-iodo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 805.01 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[5-iodo-3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).