ethyl (2Z,5S)-2-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H27Br2N3O6S2 — CID 126006272

About ethyl (2Z,5S)-2-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126006272) has the molecular formula C36H27Br2N3O6S2 and a molecular weight of 821.57 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126006272
• Molecular Formula: C36H27Br2N3O6S2
• Molecular Weight: 821.57 g/mol
• Exact Mass: 818.97
• IUPAC Name: ethyl (2Z,5S)-2-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3OCc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C36H27Br2N3O6S2/c1-3-46-35(43)30-31(22-7-5-4-6-8-22)39-36-40(32(30)23-11-15-27(48-2)16-12-23)34(42)29(49-36)18-24-17-25(37)19-28(38)33(24)47-20-21-9-13-26(14-10-21)41(44)45/h4-19,32H,3,20H2,1-2H3/b29-18-/t32-/m0/s1
• InChIKey: XENPNJLEYNUDEH-NXYYLBPMSA-N
• XLogP: 7.67
• TPSA: 113.03 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.57
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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)-2-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126006272) is ethyl (2Z,5S)-2-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Br)cc(Br)c3OCc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(SC)cc1.

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

The InChIKey is XENPNJLEYNUDEH-NXYYLBPMSA-N. The full InChI is InChI=1S/C36H27Br2N3O6S2/c1-3-46-35(43)30-31(22-7-5-4-6-8-22)39-36-40(32(30)23-11-15-27(48-2)16-12-23)34(42)29(49-36)18-24-17-25(37)19-28(38)33(24)47-20-21-9-13-26(14-10-21)41(44)45/h4-19,32H,3,20H2,1-2H3/b29-18-/t32-/m0/s1.

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

ethyl (2Z,5S)-2-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 821.57 g/mol, XLogP of 7.67, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126006272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).