ethyl (2Z,5R)-2-[(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H20BrClF3N3O6S — CID 124598702

About ethyl (2Z,5R)-2-[(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598702) has the molecular formula C30H20BrClF3N3O6S and a molecular weight of 722.92 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124598702
• Molecular Formula: C30H20BrClF3N3O6S
• Molecular Weight: 722.92 g/mol
• Exact Mass: 720.99
• IUPAC Name: ethyl (2Z,5R)-2-[(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-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(Br)c(OCc4ccccc4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H20BrClF3N3O6S/c1-2-43-28(40)23-24(18-8-10-19(32)11-9-18)37-27(39)22(45-29(37)36-26(23)30(33,34)35)14-17-12-20(31)25(21(13-17)38(41)42)44-15-16-6-4-3-5-7-16/h3-14,24H,2,15H2,1H3/b22-14-/t24-/m1/s1
• InChIKey: OPWVBYAFYGXTBG-IGSWSUAKSA-N
• XLogP: 6.24
• TPSA: 113.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.92
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598702) is ethyl (2Z,5R)-2-[(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-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(Br)c(OCc4ccccc4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of ethyl (2Z,5R)-2-[(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OPWVBYAFYGXTBG-IGSWSUAKSA-N. The full InChI is InChI=1S/C30H20BrClF3N3O6S/c1-2-43-28(40)23-24(18-8-10-19(32)11-9-18)37-27(39)22(45-29(37)36-26(23)30(33,34)35)14-17-12-20(31)25(21(13-17)38(41)42)44-15-16-6-4-3-5-7-16/h3-14,24H,2,15H2,1H3/b22-14-/t24-/m1/s1.

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

ethyl (2Z,5R)-2-[(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 722.92 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(3-bromo-5-nitro-4-phenylmethoxyphenyl)methylidene]-5-(4-chlorophenyl)-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).