[2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone

C23H14BrFN2O4S — CID 123271533

About [2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone

[2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123271533) 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)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

• Compound Name: [2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• PubChem CID: 123271533
• 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)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• SMILES: Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(F)cc4s3)c2-c2cccc(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/h2-10,29-30H,1H3
• InChIKey: IZAJCSXAWUESCY-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.34
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

The IUPAC name of [2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123271533) is [2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

What is the SMILES notation for [2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

The canonical SMILES for [2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(F)cc4s3)c2-c2cccc(Br)c2)o1.

What is the InChIKey of [2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

The InChIKey is IZAJCSXAWUESCY-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/h2-10,29-30H,1H3.

What are the key properties of [2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

[2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 513.34 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-bromophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123271533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).