(2S)-3-methyl-2-[[8-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid

C28H23F3N2O5S2 — CID 59477366

IUPAC(2S)-3-methyl-2-[[8-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIInChI=1S/C28H23F3N2O5S2/c1-14(2)24(27(34)35)33-40(36,37)19-9-10-20-21-12-17(6-11-22(21)38-23(20)13-19)25-15(3)32-26(39-25)16-4-7-18(8-5-16)28(29,30)31/h4-14,24,33H,1-3H3,(H,34,35)/t24-/m0/s1
InChIKeyKJVRRRKQHNMNGG-DEOSSOPVSA-N
MW588.63 g/mol
LogP7.09
Rot. Bonds7

About (2S)-3-methyl-2-[[8-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[8-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 59477366) has the molecular formula C28H23F3N2O5S2 and a molecular weight of 588.63 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID59477366
Molecular FormulaC28H23F3N2O5S2
Molecular Weight588.63 g/mol
Exact Mass588.10
IUPAC Name(2S)-3-methyl-2-[[8-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIInChI=1S/C28H23F3N2O5S2/c1-14(2)24(27(34)35)33-40(36,37)19-9-10-20-21-12-17(6-11-22(21)38-23(20)13-19)25-15(3)32-26(39-25)16-4-7-18(8-5-16)28(29,30)31/h4-14,24,33H,1-3H3,(H,34,35)/t24-/m0/s1
InChIKeyKJVRRRKQHNMNGG-DEOSSOPVSA-N
XLogP7.09
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-3-methyl-2-(8-(thiazol-2-yl)dibenzo[b,d]furan-3-sulfonamido)butanoic acid
CID 56835063
(2S)-3-methyl-2-[[8-(5-methyl-1,3-thiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 57390512
(2S)-2-[[8-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 59477231
(2S)-3-methyl-2-[[8-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]butanoic acid
CID 59477232
(2S)-2-[[7-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 59477235
(2R)-3-methyl-2-[[7-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 59477238
(2R)-3-methyl-2-[[7-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 59477268
(2R)-2-[[7-(4-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-2-yl]sulfonylamino]-3-methylbutanoic acid
CID 59477271
(2S)-2-[[8-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 59477272
(S)-3-methyl-2-(8-(4-(4-(trifluoromethyl)phenyl)thiazol-2-yl)dibenzo[b,d]furan-3-sulfonamido)butanoic acid
CID 59477273
(2S)-2-[[8-(5,6-difluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 59477303
(2S)-2-[[8-(5-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 59477317

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[8-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 59477366) is (2S)-3-methyl-2-[[8-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1ccc2oc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1.
What is the InChIKey of (2S)-3-methyl-2-[[8-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is KJVRRRKQHNMNGG-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H23F3N2O5S2/c1-14(2)24(27(34)35)33-40(36,37)19-9-10-20-21-12-17(6-11-22(21)38-23(20)13-19)25-15(3)32-26(39-25)16-4-7-18(8-5-16)28(29,30)31/h4-14,24,33H,1-3H3,(H,34,35)/t24-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 588.63 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[8-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 59477366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).