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

C32H26BrN3O4S2 — CID 4688871

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

ethyl 2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4688871) has the molecular formula C32H26BrN3O4S2 and a molecular weight of 660.62 g/mol. Its IUPAC name is ethyl 2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4688871
• Molecular Formula: C32H26BrN3O4S2
• Molecular Weight: 660.62 g/mol
• Exact Mass: 659.05
• IUPAC Name: ethyl 2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)ccc3OCc3ccccc3C#N)c(=O)n2C1c1ccc(SC)cc1
• InChI: InChI=1S/C32H26BrN3O4S2/c1-4-39-31(38)28-19(2)35-32-36(29(28)20-9-12-25(41-3)13-10-20)30(37)27(42-32)16-23-15-24(33)11-14-26(23)40-18-22-8-6-5-7-21(22)17-34/h5-16,29H,4,18H2,1-3H3
• InChIKey: LSZYMZROZHRAGU-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 93.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.62
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4688871) is ethyl 2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)ccc3OCc3ccccc3C#N)c(=O)n2C1c1ccc(SC)cc1.

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

The InChIKey is LSZYMZROZHRAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrN3O4S2/c1-4-39-31(38)28-19(2)35-32-36(29(28)20-9-12-25(41-3)13-10-20)30(37)27(42-32)16-23-15-24(33)11-14-26(23)40-18-22-8-6-5-7-21(22)17-34/h5-16,29H,4,18H2,1-3H3.

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

ethyl 2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 660.62 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4688871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).