ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H25BrClN3O6S — CID 126148294

About ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126148294) has the molecular formula C31H25BrClN3O6S and a molecular weight of 682.98 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126148294
• Molecular Formula: C31H25BrClN3O6S
• Molecular Weight: 682.98 g/mol
• Exact Mass: 681.03
• IUPAC Name: ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4Cl)c(Br)c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C31H25BrClN3O6S/c1-4-41-30(38)27-18(3)34-31-35(28(27)20-11-9-17(2)24(15-20)36(39)40)29(37)26(43-31)14-19-10-12-25(22(32)13-19)42-16-21-7-5-6-8-23(21)33/h5-15,28H,4,16H2,1-3H3/b26-14+/t28-/m0/s1
• InChIKey: ADXTYMIZCMSOHT-GKTKDVHMSA-N
• XLogP: 6.01
• TPSA: 113.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.98
LogP ≤ 5	6.01
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 (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126148294) is ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4Cl)c(Br)c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is ADXTYMIZCMSOHT-GKTKDVHMSA-N. The full InChI is InChI=1S/C31H25BrClN3O6S/c1-4-41-30(38)27-18(3)34-31-35(28(27)20-11-9-17(2)24(15-20)36(39)40)29(37)26(43-31)14-19-10-12-25(22(32)13-19)42-16-21-7-5-6-8-23(21)33/h5-15,28H,4,16H2,1-3H3/b26-14+/t28-/m0/s1.

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

ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 682.98 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126148294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).