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

C23H14ClFN2O4S — CID 123861304

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

[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123861304) has the molecular formula C23H14ClFN2O4S and a molecular weight of 468.89 g/mol. Its IUPAC name is [1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

• Compound Name: [1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• PubChem CID: 123861304
• Molecular Formula: C23H14ClFN2O4S
• Molecular Weight: 468.89 g/mol
• Exact Mass: 468.03
• IUPAC Name: [1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone
• SMILES: Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(Cl)cc4s3)c2-c2ccccc2F)o1
• InChI: InChI=1S/C23H14ClFN2O4S/c1-11-6-9-16(31-11)20(28)18-19(13-4-2-3-5-14(13)25)27(22(30)21(18)29)23-26-15-8-7-12(24)10-17(15)32-23/h2-10,29-30H,1H3
• InChIKey: BOAMJAZCYBWGOL-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.89
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123861304) is [1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

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

The canonical SMILES for [1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc4ccc(Cl)cc4s3)c2-c2ccccc2F)o1.

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

The InChIKey is BOAMJAZCYBWGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN2O4S/c1-11-6-9-16(31-11)20(28)18-19(13-4-2-3-5-14(13)25)27(22(30)21(18)29)23-26-15-8-7-12(24)10-17(15)32-23/h2-10,29-30H,1H3.

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

[1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 468.89 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-4,5-dihydroxypyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123861304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).