2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

C23H14BrFN2O4S — CID 3430793

About 2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3430793) has the molecular formula C23H14BrFN2O4S and a molecular weight of 513.34 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 3430793
• Molecular Formula: C23H14BrFN2O4S
• Molecular Weight: 513.34 g/mol
• Exact Mass: 511.98
• IUPAC Name: 2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2cccc(Br)c2)o1
• InChI: InChI=1S/C23H14BrFN2O4S/c1-11-5-8-16(31-11)20(28)18-19(12-3-2-4-13(24)9-12)27(22(30)21(18)29)23-26-15-7-6-14(25)10-17(15)32-23/h2-10,19,29H,1H3
• InChIKey: SGHNRUDXDLERKT-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.34
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 3430793) is 2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)C2c2cccc(Br)c2)o1.

What is the InChIKey of 2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is SGHNRUDXDLERKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrFN2O4S/c1-11-5-8-16(31-11)20(28)18-19(12-3-2-4-13(24)9-12)27(22(30)21(18)29)23-26-15-7-6-14(25)10-17(15)32-23/h2-10,19,29H,1H3.

What are the key properties of 2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 513.34 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3430793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).