ethyl 5-(4-bromophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H19BrF2N2O4S — CID 4508242

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

ethyl 5-(4-bromophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4508242) has the molecular formula C24H19BrF2N2O4S and a molecular weight of 549.39 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-bromophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4508242
• Molecular Formula: C24H19BrF2N2O4S
• Molecular Weight: 549.39 g/mol
• Exact Mass: 548.02
• IUPAC Name: ethyl 5-(4-bromophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(F)F)cc3)c(=O)n2C1c1ccc(Br)cc1
• InChI: InChI=1S/C24H19BrF2N2O4S/c1-3-32-22(31)19-13(2)28-24-29(20(19)15-6-8-16(25)9-7-15)21(30)18(34-24)12-14-4-10-17(11-5-14)33-23(26)27/h4-12,20,23H,3H2,1-2H3
• InChIKey: QAJNMYRDJSGOSP-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.39
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(4-bromophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4508242) is ethyl 5-(4-bromophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(4-bromophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(F)F)cc3)c(=O)n2C1c1ccc(Br)cc1.

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

The InChIKey is QAJNMYRDJSGOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrF2N2O4S/c1-3-32-22(31)19-13(2)28-24-29(20(19)15-6-8-16(25)9-7-15)21(30)18(34-24)12-14-4-10-17(11-5-14)33-23(26)27/h4-12,20,23H,3H2,1-2H3.

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

ethyl 5-(4-bromophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 549.39 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-bromophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4508242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).