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

C25H19F3N2O6S2 — CID 59477364

IUPAC(2S)-3-methyl-2-[[8-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc4ccc(OC(F)(F)F)cc4s3)cc12)C(=O)O
InChIInChI=1S/C25H19F3N2O6S2/c1-12(2)22(24(31)32)30-38(33,34)15-5-6-16-17-9-13(3-8-19(17)35-20(16)11-15)23-29-18-7-4-14(10-21(18)37-23)36-25(26,27)28/h3-12,22,30H,1-2H3,(H,31,32)/t22-/m0/s1
InChIKeyGEGTWEYNSPBVQO-QFIPXVFZSA-N
MW564.56 g/mol
LogP6.15
Rot. Bonds7

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

(2S)-3-methyl-2-[[8-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 59477364) has the molecular formula C25H19F3N2O6S2 and a molecular weight of 564.56 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID59477364
Molecular FormulaC25H19F3N2O6S2
Molecular Weight564.56 g/mol
Exact Mass564.06
IUPAC Name(2S)-3-methyl-2-[[8-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc4ccc(OC(F)(F)F)cc4s3)cc12)C(=O)O
InChIInChI=1S/C25H19F3N2O6S2/c1-12(2)22(24(31)32)30-38(33,34)15-5-6-16-17-9-13(3-8-19(17)35-20(16)11-15)23-29-18-7-4-14(10-21(18)37-23)36-25(26,27)28/h3-12,22,30H,1-2H3,(H,31,32)/t22-/m0/s1
InChIKeyGEGTWEYNSPBVQO-QFIPXVFZSA-N
XLogP6.15
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[8-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 59477364) is (2S)-3-methyl-2-[[8-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc4ccc(OC(F)(F)F)cc4s3)cc12)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[8-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is GEGTWEYNSPBVQO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H19F3N2O6S2/c1-12(2)22(24(31)32)30-38(33,34)15-5-6-16-17-9-13(3-8-19(17)35-20(16)11-15)23-29-18-7-4-14(10-21(18)37-23)36-25(26,27)28/h3-12,22,30H,1-2H3,(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 564.56 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[8-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 59477364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).