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

C23H13F3N2O4S — CID 123368679

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

[2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123368679) has the molecular formula C23H13F3N2O4S and a molecular weight of 470.43 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

• Compound Name: [2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• PubChem CID: 123368679
• Molecular Formula: C23H13F3N2O4S
• Molecular Weight: 470.43 g/mol
• Exact Mass: 470.05
• IUPAC Name: [2-(3,4-difluorophenyl)-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-c2ccc(F)c(F)c2)o1
• InChI: InChI=1S/C23H13F3N2O4S/c1-10-2-7-16(32-10)20(29)18-19(11-3-5-13(25)14(26)8-11)28(22(31)21(18)30)23-27-15-6-4-12(24)9-17(15)33-23/h2-9,30-31H,1H3
• InChIKey: VFFSUJOEFFQWCC-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.43
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123368679) is [2-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone?

The canonical SMILES for [2-(3,4-difluorophenyl)-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-c2ccc(F)c(F)c2)o1.

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

The InChIKey is VFFSUJOEFFQWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N2O4S/c1-10-2-7-16(32-10)20(29)18-19(11-3-5-13(25)14(26)8-11)28(22(31)21(18)30)23-27-15-6-4-12(24)9-17(15)33-23/h2-9,30-31H,1H3.

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

[2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 470.43 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-difluorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123368679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).