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

C26H21FN2O5S2 — CID 59477327

IUPAC(2S)-2-[[8-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc(-c4ccc(F)cc4)cs3)cc12)C(=O)O
InChIInChI=1S/C26H21FN2O5S2/c1-14(2)24(26(30)31)29-36(32,33)18-8-9-19-20-11-16(5-10-22(20)34-23(19)12-18)25-28-21(13-35-25)15-3-6-17(27)7-4-15/h3-14,24,29H,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyMZRNJIRXVYICOL-DEOSSOPVSA-N
MW524.60 g/mol
LogP5.90
Rot. Bonds7

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

(2S)-2-[[8-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 59477327) has the molecular formula C26H21FN2O5S2 and a molecular weight of 524.60 g/mol. Its IUPAC name is (2S)-2-[[8-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[8-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID59477327
Molecular FormulaC26H21FN2O5S2
Molecular Weight524.60 g/mol
Exact Mass524.09
IUPAC Name(2S)-2-[[8-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc(-c4ccc(F)cc4)cs3)cc12)C(=O)O
InChIInChI=1S/C26H21FN2O5S2/c1-14(2)24(26(30)31)29-36(32,33)18-8-9-19-20-11-16(5-10-22(20)34-23(19)12-18)25-28-21(13-35-25)15-3-6-17(27)7-4-15/h3-14,24,29H,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyMZRNJIRXVYICOL-DEOSSOPVSA-N
XLogP5.90
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[8-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid (CID 59477327) is (2S)-2-[[8-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[8-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[8-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc(-c4ccc(F)cc4)cs3)cc12)C(=O)O.
What is the InChIKey of (2S)-2-[[8-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is MZRNJIRXVYICOL-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H21FN2O5S2/c1-14(2)24(26(30)31)29-36(32,33)18-8-9-19-20-11-16(5-10-22(20)34-23(19)12-18)25-28-21(13-35-25)15-3-6-17(27)7-4-15/h3-14,24,29H,1-2H3,(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-2-[[8-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid?
(2S)-2-[[8-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 524.60 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[8-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 59477327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).