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

C26H26BrN3O3S — CID 71834012

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

5-(4-bromophenyl)-N,N-diethyl-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 71834012) has the molecular formula C26H26BrN3O3S and a molecular weight of 540.48 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N,N-diethyl-2-[(4-methoxyphenyl)methylidene]-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-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 71834012
• Molecular Formula: C26H26BrN3O3S
• Molecular Weight: 540.48 g/mol
• Exact Mass: 539.09
• IUPAC Name: 5-(4-bromophenyl)-N,N-diethyl-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)cc3)c(=O)n2C1c1ccc(Br)cc1
• InChI: InChI=1S/C26H26BrN3O3S/c1-5-29(6-2)25(32)22-16(3)28-26-30(23(22)18-9-11-19(27)12-10-18)24(31)21(34-26)15-17-7-13-20(33-4)14-8-17/h7-15,23H,5-6H2,1-4H3
• InChIKey: DGCQTVFMRUDVLN-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 63.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.48
LogP ≤ 5	3.87
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-[(4-methoxyphenyl)methylidene]-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-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 71834012) is 5-(4-bromophenyl)-N,N-diethyl-2-[(4-methoxyphenyl)methylidene]-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-[(4-methoxyphenyl)methylidene]-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-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)cc3)c(=O)n2C1c1ccc(Br)cc1.

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

The InChIKey is DGCQTVFMRUDVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3S/c1-5-29(6-2)25(32)22-16(3)28-26-30(23(22)18-9-11-19(27)12-10-18)24(31)21(34-26)15-17-7-13-20(33-4)14-8-17/h7-15,23H,5-6H2,1-4H3.

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

5-(4-bromophenyl)-N,N-diethyl-2-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 540.48 g/mol, XLogP of 3.87, 6 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-[(4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 71834012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).