(2S)-2-[[8-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

C24H19FN2O5S2 — CID 59477272

IUPAC(2S)-2-[[8-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc4ccc(F)cc4s3)cc12)C(=O)O
InChIInChI=1S/C24H19FN2O5S2/c1-12(2)22(24(28)29)27-34(30,31)15-5-6-16-17-9-13(3-8-19(17)32-20(16)11-15)23-26-18-7-4-14(25)10-21(18)33-23/h3-12,22,27H,1-2H3,(H,28,29)/t22-/m0/s1
InChIKeyJELIUEOCFQOAQJ-QFIPXVFZSA-N
MW498.56 g/mol
LogP5.39
Rot. Bonds6

About (2S)-2-[[8-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[8-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 59477272) has the molecular formula C24H19FN2O5S2 and a molecular weight of 498.56 g/mol. Its IUPAC name is (2S)-2-[[8-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[8-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID59477272
Molecular FormulaC24H19FN2O5S2
Molecular Weight498.56 g/mol
Exact Mass498.07
IUPAC Name(2S)-2-[[8-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc4ccc(F)cc4s3)cc12)C(=O)O
InChIInChI=1S/C24H19FN2O5S2/c1-12(2)22(24(28)29)27-34(30,31)15-5-6-16-17-9-13(3-8-19(17)32-20(16)11-15)23-26-18-7-4-14(25)10-21(18)33-23/h3-12,22,27H,1-2H3,(H,28,29)/t22-/m0/s1
InChIKeyJELIUEOCFQOAQJ-QFIPXVFZSA-N
XLogP5.39
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[8-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 59477272) is (2S)-2-[[8-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[8-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[8-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc4ccc(F)cc4s3)cc12)C(=O)O.
What is the InChIKey of (2S)-2-[[8-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is JELIUEOCFQOAQJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H19FN2O5S2/c1-12(2)22(24(28)29)27-34(30,31)15-5-6-16-17-9-13(3-8-19(17)32-20(16)11-15)23-26-18-7-4-14(25)10-21(18)33-23/h3-12,22,27H,1-2H3,(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-[[8-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[8-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 498.56 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[8-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 59477272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).