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

C31H25Br2FN2O5S — CID 5078971

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

ethyl 2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5078971) has the molecular formula C31H25Br2FN2O5S and a molecular weight of 716.42 g/mol. Its IUPAC name is ethyl 2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5078971
• Molecular Formula: C31H25Br2FN2O5S
• Molecular Weight: 716.42 g/mol
• Exact Mass: 713.98
• IUPAC Name: ethyl 2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)c(OCc4ccccc4F)c(Br)c3)c(=O)n2C1c1ccccc1OC
• InChI: InChI=1S/C31H25Br2FN2O5S/c1-4-40-30(38)26-17(2)35-31-36(27(26)20-10-6-8-12-24(20)39-3)29(37)25(42-31)15-18-13-21(32)28(22(33)14-18)41-16-19-9-5-7-11-23(19)34/h5-15,27H,4,16H2,1-3H3
• InChIKey: WPBAMXAYUWONJK-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.42
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5078971) is ethyl 2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)c(OCc4ccccc4F)c(Br)c3)c(=O)n2C1c1ccccc1OC.

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

The InChIKey is WPBAMXAYUWONJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Br2FN2O5S/c1-4-40-30(38)26-17(2)35-31-36(27(26)20-10-6-8-12-24(20)39-3)29(37)25(42-31)15-18-13-21(32)28(22(33)14-18)41-16-19-9-5-7-11-23(19)34/h5-15,27H,4,16H2,1-3H3.

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

ethyl 2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 716.42 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5078971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).