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

C24H21BrN2O3S — CID 2860483

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

ethyl 2-[(3-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2860483) has the molecular formula C24H21BrN2O3S and a molecular weight of 497.41 g/mol. Its IUPAC name is ethyl 2-[(3-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2860483
• Molecular Formula: C24H21BrN2O3S
• Molecular Weight: 497.41 g/mol
• Exact Mass: 496.05
• IUPAC Name: ethyl 2-[(3-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(Br)c3)c(=O)n2C1c1ccc(C)cc1
• InChI: InChI=1S/C24H21BrN2O3S/c1-4-30-23(29)20-15(3)26-24-27(21(20)17-10-8-14(2)9-11-17)22(28)19(31-24)13-16-6-5-7-18(25)12-16/h5-13,21H,4H2,1-3H3
• InChIKey: ILSGLXKWCPTPAM-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.41
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(3-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2860483) is ethyl 2-[(3-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(3-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(Br)c3)c(=O)n2C1c1ccc(C)cc1.

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

The InChIKey is ILSGLXKWCPTPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O3S/c1-4-30-23(29)20-15(3)26-24-27(21(20)17-10-8-14(2)9-11-17)22(28)19(31-24)13-16-6-5-7-18(25)12-16/h5-13,21H,4H2,1-3H3.

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

ethyl 2-[(3-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 497.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3-bromophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2860483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).