5-(4-bromophenyl)-N,N-diethyl-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C23H22BrN3O3S — CID 4773288

About 5-(4-bromophenyl)-N,N-diethyl-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

5-(4-bromophenyl)-N,N-diethyl-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 4773288) has the molecular formula C23H22BrN3O3S and a molecular weight of 500.42 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N,N-diethyl-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-N,N-diethyl-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 4773288
• Molecular Formula: C23H22BrN3O3S
• Molecular Weight: 500.42 g/mol
• Exact Mass: 499.06
• IUPAC Name: 5-(4-bromophenyl)-N,N-diethyl-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3ccoc3)c(=O)n2C1c1ccc(Br)cc1
• InChI: InChI=1S/C23H22BrN3O3S/c1-4-26(5-2)22(29)19-14(3)25-23-27(20(19)16-6-8-17(24)9-7-16)21(28)18(31-23)12-15-10-11-30-13-15/h6-13,20H,4-5H2,1-3H3
• InChIKey: FVKVBWWJXPFONT-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 67.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.42
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N,N-diethyl-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of 5-(4-bromophenyl)-N,N-diethyl-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 4773288) is 5-(4-bromophenyl)-N,N-diethyl-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 5-(4-bromophenyl)-N,N-diethyl-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for 5-(4-bromophenyl)-N,N-diethyl-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3ccoc3)c(=O)n2C1c1ccc(Br)cc1.

What is the InChIKey of 5-(4-bromophenyl)-N,N-diethyl-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is FVKVBWWJXPFONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3S/c1-4-26(5-2)22(29)19-14(3)25-23-27(20(19)16-6-8-17(24)9-7-16)21(28)18(31-23)12-15-10-11-30-13-15/h6-13,20H,4-5H2,1-3H3.

What are the key properties of 5-(4-bromophenyl)-N,N-diethyl-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

5-(4-bromophenyl)-N,N-diethyl-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 500.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-N,N-diethyl-2-(furan-3-ylmethylidene)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4773288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).