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

C28H25ClF3IN2O5S — CID 124598928

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

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598928) has the molecular formula C28H25ClF3IN2O5S and a molecular weight of 720.93 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)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-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124598928
• Molecular Formula: C28H25ClF3IN2O5S
• Molecular Weight: 720.93 g/mol
• Exact Mass: 720.02
• IUPAC Name: ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)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)c(OC(C)C)c(OCC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H25ClF3IN2O5S/c1-5-38-19-12-15(11-18(33)23(19)40-14(3)4)13-20-25(36)35-22(16-7-9-17(29)10-8-16)21(26(37)39-6-2)24(28(30,31)32)34-27(35)41-20/h7-14,22H,5-6H2,1-4H3/b20-13-/t22-/m0/s1
• InChIKey: BOVCJSIIGSDIPL-WLJFKGHSSA-N
• XLogP: 5.78
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.93
LogP ≤ 5	5.78
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,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)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-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598928) is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)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-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)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-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)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)c(OC(C)C)c(OCC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is BOVCJSIIGSDIPL-WLJFKGHSSA-N. The full InChI is InChI=1S/C28H25ClF3IN2O5S/c1-5-38-19-12-15(11-18(33)23(19)40-14(3)4)13-20-25(36)35-22(16-7-9-17(29)10-8-16)21(26(37)39-6-2)24(28(30,31)32)34-27(35)41-20/h7-14,22H,5-6H2,1-4H3/b20-13-/t22-/m0/s1.

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

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 720.93 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).