(2E,5S)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C28H21BrN2O3S — CID 126340791

About (2E,5S)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(2E,5S)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 126340791) has the molecular formula C28H21BrN2O3S and a molecular weight of 545.46 g/mol. Its IUPAC name is (2E,5S)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

• Compound Name: (2E,5S)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• PubChem CID: 126340791
• Molecular Formula: C28H21BrN2O3S
• Molecular Weight: 545.46 g/mol
• Exact Mass: 544.05
• IUPAC Name: (2E,5S)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
• SMILES: CC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(-c2ccc(Br)cc2)o1
• InChI: InChI=1S/C28H21BrN2O3S/c1-17-25(18(2)32)26(23-16-15-22(34-23)20-11-13-21(29)14-12-20)31-27(33)24(35-28(31)30-17)10-6-9-19-7-4-3-5-8-19/h3-16,26H,1-2H3/b9-6+,24-10+/t26-/m1/s1
• InChIKey: LRRPUOYBSLXSJX-JOSKATLESA-N
• XLogP: 5.51
• TPSA: 64.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.46
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The IUPAC name of (2E,5S)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 126340791) is (2E,5S)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

What is the SMILES notation for (2E,5S)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The canonical SMILES for (2E,5S)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is CC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(-c2ccc(Br)cc2)o1.

What is the InChIKey of (2E,5S)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

The InChIKey is LRRPUOYBSLXSJX-JOSKATLESA-N. The full InChI is InChI=1S/C28H21BrN2O3S/c1-17-25(18(2)32)26(23-16-15-22(34-23)20-11-13-21(29)14-12-20)31-27(33)24(35-28(31)30-17)10-6-9-19-7-4-3-5-8-19/h3-16,26H,1-2H3/b9-6+,24-10+/t26-/m1/s1.

What are the key properties of (2E,5S)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?

(2E,5S)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 545.46 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-2-[(E)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 126340791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).