(2S)-3-methyl-2-[[8-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid

C24H17F3N2O5S2 — CID 59477232

About (2S)-3-methyl-2-[[8-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[8-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 59477232) has the molecular formula C24H17F3N2O5S2 and a molecular weight of 534.54 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[[8-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
• PubChem CID: 59477232
• Molecular Formula: C24H17F3N2O5S2
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.05
• IUPAC Name: (2S)-3-methyl-2-[[8-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
• SMILES: CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc4c(F)c(F)c(F)cc4s3)cc12)C(=O)O
• InChI: InChI=1S/C24H17F3N2O5S2/c1-10(2)21(24(30)31)29-36(32,33)12-4-5-13-14-7-11(3-6-16(14)34-17(13)8-12)23-28-22-18(35-23)9-15(25)19(26)20(22)27/h3-10,21,29H,1-2H3,(H,30,31)/t21-/m0/s1
• InChIKey: PNBZSCHMFRTSOZ-NRFANRHFSA-N
• XLogP: 5.67
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[8-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?

The IUPAC name of (2S)-3-methyl-2-[[8-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 59477232) is (2S)-3-methyl-2-[[8-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid.

What is the SMILES notation for (2S)-3-methyl-2-[[8-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?

The canonical SMILES for (2S)-3-methyl-2-[[8-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc4c(F)c(F)c(F)cc4s3)cc12)C(=O)O.

What is the InChIKey of (2S)-3-methyl-2-[[8-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?

The InChIKey is PNBZSCHMFRTSOZ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H17F3N2O5S2/c1-10(2)21(24(30)31)29-36(32,33)12-4-5-13-14-7-11(3-6-16(14)34-17(13)8-12)23-28-22-18(35-23)9-15(25)19(26)20(22)27/h3-10,21,29H,1-2H3,(H,30,31)/t21-/m0/s1.

What are the key properties of (2S)-3-methyl-2-[[8-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid?

(2S)-3-methyl-2-[[8-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 534.54 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[[8-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 59477232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).