[1-(6-fluoro-1,3-benzothiazol-2-yl)-5-hydroxy-2-phenyl-4-propan-2-yloxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone

C26H21FN2O4S — CID 123648604

About [1-(6-fluoro-1,3-benzothiazol-2-yl)-5-hydroxy-2-phenyl-4-propan-2-yloxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone

[1-(6-fluoro-1,3-benzothiazol-2-yl)-5-hydroxy-2-phenyl-4-propan-2-yloxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123648604) has the molecular formula C26H21FN2O4S and a molecular weight of 476.53 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)-5-hydroxy-2-phenyl-4-propan-2-yloxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

• Compound Name: [1-(6-fluoro-1,3-benzothiazol-2-yl)-5-hydroxy-2-phenyl-4-propan-2-yloxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• PubChem CID: 123648604
• Molecular Formula: C26H21FN2O4S
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.12
• IUPAC Name: [1-(6-fluoro-1,3-benzothiazol-2-yl)-5-hydroxy-2-phenyl-4-propan-2-yloxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• SMILES: Cc1ccc(C(=O)c2c(OC(C)C)c(O)n(-c3nc4ccc(F)cc4s3)c2-c2ccccc2)o1
• InChI: InChI=1S/C26H21FN2O4S/c1-14(2)32-24-21(23(30)19-12-9-15(3)33-19)22(16-7-5-4-6-8-16)29(25(24)31)26-28-18-11-10-17(27)13-20(18)34-26/h4-14,31H,1-3H3
• InChIKey: ICBLUQTUMWLRTF-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)-5-hydroxy-2-phenyl-4-propan-2-yloxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123648604) is [1-(6-fluoro-1,3-benzothiazol-2-yl)-5-hydroxy-2-phenyl-4-propan-2-yloxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

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

The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)-5-hydroxy-2-phenyl-4-propan-2-yloxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)c2c(OC(C)C)c(O)n(-c3nc4ccc(F)cc4s3)c2-c2ccccc2)o1.

What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)-5-hydroxy-2-phenyl-4-propan-2-yloxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

The InChIKey is ICBLUQTUMWLRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O4S/c1-14(2)32-24-21(23(30)19-12-9-15(3)33-19)22(16-7-5-4-6-8-16)29(25(24)31)26-28-18-11-10-17(27)13-20(18)34-26/h4-14,31H,1-3H3.

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

[1-(6-fluoro-1,3-benzothiazol-2-yl)-5-hydroxy-2-phenyl-4-propan-2-yloxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 476.53 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(6-fluoro-1,3-benzothiazol-2-yl)-5-hydroxy-2-phenyl-4-propan-2-yloxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123648604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).