5-[[(2S)-2-tert-butyl-4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]-2-fluorobenzonitrile

C23H22FN3O4S — CID 154815611

About 5-[[(2S)-2-tert-butyl-4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]-2-fluorobenzonitrile

5-[[(2S)-2-tert-butyl-4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]-2-fluorobenzonitrile (PubChem CID 154815611) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is 5-[[(2S)-2-tert-butyl-4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 5-[[(2S)-2-tert-butyl-4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]-2-fluorobenzonitrile
• PubChem CID: 154815611
• Molecular Formula: C23H22FN3O4S
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.13
• IUPAC Name: 5-[[(2S)-2-tert-butyl-4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]-2-fluorobenzonitrile
• SMILES: CC(C)(C)[C@H]1C(O)=C(C2NS(=O)(=O)c3ccccc32)C(=O)N1Cc1ccc(F)c(C#N)c1
• InChI: InChI=1S/C23H22FN3O4S/c1-23(2,3)21-20(28)18(19-15-6-4-5-7-17(15)32(30,31)26-19)22(29)27(21)12-13-8-9-16(24)14(10-13)11-25/h4-10,19,21,26,28H,12H2,1-3H3/t19?,21-/m1/s1
• InChIKey: VRIUVNZBTHGJBB-VGAJERRHSA-N
• XLogP: 3.30
• TPSA: 110.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-tert-butyl-4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]-2-fluorobenzonitrile?

The IUPAC name of 5-[[(2S)-2-tert-butyl-4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]-2-fluorobenzonitrile (CID 154815611) is 5-[[(2S)-2-tert-butyl-4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]-2-fluorobenzonitrile.

What is the SMILES notation for 5-[[(2S)-2-tert-butyl-4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]-2-fluorobenzonitrile?

The canonical SMILES for 5-[[(2S)-2-tert-butyl-4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]-2-fluorobenzonitrile is CC(C)(C)[C@H]1C(O)=C(C2NS(=O)(=O)c3ccccc32)C(=O)N1Cc1ccc(F)c(C#N)c1.

What is the InChIKey of 5-[[(2S)-2-tert-butyl-4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]-2-fluorobenzonitrile?

The InChIKey is VRIUVNZBTHGJBB-VGAJERRHSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-23(2,3)21-20(28)18(19-15-6-4-5-7-17(15)32(30,31)26-19)22(29)27(21)12-13-8-9-16(24)14(10-13)11-25/h4-10,19,21,26,28H,12H2,1-3H3/t19?,21-/m1/s1.

What are the key properties of 5-[[(2S)-2-tert-butyl-4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]-2-fluorobenzonitrile?

5-[[(2S)-2-tert-butyl-4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 455.51 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-2-tert-butyl-4-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)-3-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 154815611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).