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

C36H28BrN3O6S2 — CID 126004159

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

ethyl (2Z,5R)-2-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126004159) has the molecular formula C36H28BrN3O6S2 and a molecular weight of 742.67 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[3-bromo-4-[(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,5R)-2-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126004159
• Molecular Formula: C36H28BrN3O6S2
• Molecular Weight: 742.67 g/mol
• Exact Mass: 741.06
• IUPAC Name: ethyl (2Z,5R)-2-[[3-bromo-4-[(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\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(Br)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C36H28BrN3O6S2/c1-3-45-35(42)31-32(24-7-5-4-6-8-24)38-36-39(33(31)25-12-16-27(47-2)17-13-25)34(41)30(48-36)20-23-11-18-29(28(37)19-23)46-21-22-9-14-26(15-10-22)40(43)44/h4-20,33H,3,21H2,1-2H3/b30-20-/t33-/m1/s1
• InChIKey: RRECZVUMDGIYMN-QZVQSRICSA-N
• XLogP: 6.91
• TPSA: 113.03 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.67
LogP ≤ 5	6.91
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,5R)-2-[[3-bromo-4-[(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,5R)-2-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126004159) is ethyl (2Z,5R)-2-[[3-bromo-4-[(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,5R)-2-[[3-bromo-4-[(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,5R)-2-[[3-bromo-4-[(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\c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(Br)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1.

What is the InChIKey of ethyl (2Z,5R)-2-[[3-bromo-4-[(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 RRECZVUMDGIYMN-QZVQSRICSA-N. The full InChI is InChI=1S/C36H28BrN3O6S2/c1-3-45-35(42)31-32(24-7-5-4-6-8-24)38-36-39(33(31)25-12-16-27(47-2)17-13-25)34(41)30(48-36)20-23-11-18-29(28(37)19-23)46-21-22-9-14-26(15-10-22)40(43)44/h4-20,33H,3,21H2,1-2H3/b30-20-/t33-/m1/s1.

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

ethyl (2Z,5R)-2-[[3-bromo-4-[(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 742.67 g/mol, XLogP of 6.91, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[3-bromo-4-[(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 126004159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).