(2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

C24H19FN2O5S2 — CID 59477231

IUPAC(2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc4c(F)cccc4s3)cc12)C(=O)O
InChIInChI=1S/C24H19FN2O5S2/c1-12(2)21(24(28)29)27-34(30,31)14-7-8-15-16-10-13(6-9-18(16)32-19(15)11-14)23-26-22-17(25)4-3-5-20(22)33-23/h3-12,21,27H,1-2H3,(H,28,29)/t21-/m0/s1
InChIKeyALCJHWBXIVQPRR-NRFANRHFSA-N
MW498.56 g/mol
LogP5.39
Rot. Bonds6

About (2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid

(2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 59477231) has the molecular formula C24H19FN2O5S2 and a molecular weight of 498.56 g/mol. Its IUPAC name is (2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID59477231
Molecular FormulaC24H19FN2O5S2
Molecular Weight498.56 g/mol
Exact Mass498.07
IUPAC Name(2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc4c(F)cccc4s3)cc12)C(=O)O
InChIInChI=1S/C24H19FN2O5S2/c1-12(2)21(24(28)29)27-34(30,31)14-7-8-15-16-10-13(6-9-18(16)32-19(15)11-14)23-26-22-17(25)4-3-5-20(22)33-23/h3-12,21,27H,1-2H3,(H,28,29)/t21-/m0/s1
InChIKeyALCJHWBXIVQPRR-NRFANRHFSA-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

Analyze (2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-methyl-2-[[8-[4-(trifluoromethyl)phenyl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 59477298
(2S)-2-[[8-(5-carbamoylthiophen-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68503645
methyl (2S)-2-[[7-(1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoate
CID 59477301
(2S)-3-methyl-2-[[8-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 57401026
2-[[8-(furan-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68501692
3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 68501704
(2R)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 59477348
(2S)-3-methyl-2-[[7-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 59477247
(2S)-3-methyl-2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 68502473
(2R)-3-methyl-2-[[7-(1-methylpyrazol-4-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 25121091
(2R)-2-[[8-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68506233
2-[[7-[(3,4-difluorophenyl)carbamoylamino]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 68878220

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 59477231) is (2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc4c(F)cccc4s3)cc12)C(=O)O.
What is the InChIKey of (2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is ALCJHWBXIVQPRR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19FN2O5S2/c1-12(2)21(24(28)29)27-34(30,31)14-7-8-15-16-10-13(6-9-18(16)32-19(15)11-14)23-26-22-17(25)4-3-5-20(22)33-23/h3-12,21,27H,1-2H3,(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[8-(4-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-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 59477231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).