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

C26H25BrN2O3S2 — CID 3392982

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

2-methylpropyl 2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3392982) has the molecular formula C26H25BrN2O3S2 and a molecular weight of 557.54 g/mol. Its IUPAC name is 2-methylpropyl 2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3392982
• Molecular Formula: C26H25BrN2O3S2
• Molecular Weight: 557.54 g/mol
• Exact Mass: 556.05
• IUPAC Name: 2-methylpropyl 2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CSc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4ccc(Br)cc4)c(=O)n32)cc1
• InChI: InChI=1S/C26H25BrN2O3S2/c1-15(2)14-32-25(31)22-16(3)28-26-29(23(22)18-7-11-20(33-4)12-8-18)24(30)21(34-26)13-17-5-9-19(27)10-6-17/h5-13,15,23H,14H2,1-4H3
• InChIKey: KGRGRNCSAASGFZ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 60.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl 2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3392982) is 2-methylpropyl 2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methylpropyl 2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CSc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=c3sc(=Cc4ccc(Br)cc4)c(=O)n32)cc1.

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

The InChIKey is KGRGRNCSAASGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O3S2/c1-15(2)14-32-25(31)22-16(3)28-26-29(23(22)18-7-11-20(33-4)12-8-18)24(30)21(34-26)13-17-5-9-19(27)10-6-17/h5-13,15,23H,14H2,1-4H3.

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

2-methylpropyl 2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 557.54 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[(4-bromophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3392982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).