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

C26H20BrN3O3S — CID 4773192

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

5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 4773192) has the molecular formula C26H20BrN3O3S and a molecular weight of 534.44 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 4773192
• Molecular Formula: C26H20BrN3O3S
• Molecular Weight: 534.44 g/mol
• Exact Mass: 533.04
• IUPAC Name: 5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(Br)cc2)n2c(sc(=Cc3ccoc3)c2=O)=N1
• InChI: InChI=1S/C26H20BrN3O3S/c1-15-5-3-4-6-20(15)29-24(31)22-16(2)28-26-30(23(22)18-7-9-19(27)10-8-18)25(32)21(34-26)13-17-11-12-33-14-17/h3-14,23H,1-2H3,(H,29,31)
• InChIKey: FZUMCLMHZQNJCF-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 76.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.44
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 4773192) is 5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(Br)cc2)n2c(sc(=Cc3ccoc3)c2=O)=N1.

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

The InChIKey is FZUMCLMHZQNJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN3O3S/c1-15-5-3-4-6-20(15)29-24(31)22-16(2)28-26-30(23(22)18-7-9-19(27)10-8-18)25(32)21(34-26)13-17-11-12-33-14-17/h3-14,23H,1-2H3,(H,29,31).

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

5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 534.44 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-2-(furan-3-ylmethylidene)-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4773192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).