(2S)-2-[[8-(5,6-difluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

C24H18F2N2O5S2 — CID 59477303

IUPAC(2S)-2-[[8-(5,6-difluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc4cc(F)c(F)cc4s3)cc12)C(=O)O
InChIInChI=1S/C24H18F2N2O5S2/c1-11(2)22(24(29)30)28-35(31,32)13-4-5-14-15-7-12(3-6-19(15)33-20(14)8-13)23-27-18-9-16(25)17(26)10-21(18)34-23/h3-11,22,28H,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyNWRZZVFLHDOFGA-QFIPXVFZSA-N
MW516.55 g/mol
LogP5.53
Rot. Bonds6

About (2S)-2-[[8-(5,6-difluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[8-(5,6-difluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 59477303) has the molecular formula C24H18F2N2O5S2 and a molecular weight of 516.55 g/mol. Its IUPAC name is (2S)-2-[[8-(5,6-difluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[8-(5,6-difluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID59477303
Molecular FormulaC24H18F2N2O5S2
Molecular Weight516.55 g/mol
Exact Mass516.06
IUPAC Name(2S)-2-[[8-(5,6-difluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc4cc(F)c(F)cc4s3)cc12)C(=O)O
InChIInChI=1S/C24H18F2N2O5S2/c1-11(2)22(24(29)30)28-35(31,32)13-4-5-14-15-7-12(3-6-19(15)33-20(14)8-13)23-27-18-9-16(25)17(26)10-21(18)34-23/h3-11,22,28H,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyNWRZZVFLHDOFGA-QFIPXVFZSA-N
XLogP5.53
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.55
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-(5,6-difluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[8-(5,6-difluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 59477303) is (2S)-2-[[8-(5,6-difluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[8-(5,6-difluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[8-(5,6-difluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc4cc(F)c(F)cc4s3)cc12)C(=O)O.
What is the InChIKey of (2S)-2-[[8-(5,6-difluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is NWRZZVFLHDOFGA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H18F2N2O5S2/c1-11(2)22(24(29)30)28-35(31,32)13-4-5-14-15-7-12(3-6-19(15)33-20(14)8-13)23-27-18-9-16(25)17(26)10-21(18)34-23/h3-11,22,28H,1-2H3,(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[[8-(5,6-difluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[8-(5,6-difluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 516.55 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[8-(5,6-difluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 59477303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).