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

C34H23ClF3N3O6S — CID 124598999

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

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598999) has the molecular formula C34H23ClF3N3O6S and a molecular weight of 694.09 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]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-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124598999
• Molecular Formula: C34H23ClF3N3O6S
• Molecular Weight: 694.09 g/mol
• Exact Mass: 693.09
• IUPAC Name: ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]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\c3c(OCc4ccc([N+](=O)[O-])cc4)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C34H23ClF3N3O6S/c1-2-46-32(43)28-29(21-9-12-22(35)13-10-21)40-31(42)27(48-33(40)39-30(28)34(36,37)38)17-25-24-6-4-3-5-20(24)11-16-26(25)47-18-19-7-14-23(15-8-19)41(44)45/h3-17,29H,2,18H2,1H3/b27-17-/t29-/m0/s1
• InChIKey: WTDQPVRSCNPAJZ-PKYOQBLNSA-N
• XLogP: 6.63
• TPSA: 113.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.09
LogP ≤ 5	6.63
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,5S)-5-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]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-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598999) is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]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-nitrophenyl)methoxy]naphthalen-1-yl]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-nitrophenyl)methoxy]naphthalen-1-yl]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\c3c(OCc4ccc([N+](=O)[O-])cc4)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is WTDQPVRSCNPAJZ-PKYOQBLNSA-N. The full InChI is InChI=1S/C34H23ClF3N3O6S/c1-2-46-32(43)28-29(21-9-12-22(35)13-10-21)40-31(42)27(48-33(40)39-30(28)34(36,37)38)17-25-24-6-4-3-5-20(24)11-16-26(25)47-18-19-7-14-23(15-8-19)41(44)45/h3-17,29H,2,18H2,1H3/b27-17-/t29-/m0/s1.

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

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 694.09 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).