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

C27H21F3N2O5S2 — CID 59477273

IUPAC(2S)-3-methyl-2-[[8-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc(-c4ccc(C(F)(F)F)cc4)cs3)cc12)C(=O)O
InChIInChI=1S/C27H21F3N2O5S2/c1-14(2)24(26(33)34)32-39(35,36)18-8-9-19-20-11-16(5-10-22(20)37-23(19)12-18)25-31-21(13-38-25)15-3-6-17(7-4-15)27(28,29)30/h3-14,24,32H,1-2H3,(H,33,34)/t24-/m0/s1
InChIKeySVNHHUPPVNMEMR-DEOSSOPVSA-N
MW574.60 g/mol
LogP6.78
Rot. Bonds7

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

(2S)-3-methyl-2-[[8-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid (PubChem CID 59477273) has the molecular formula C27H21F3N2O5S2 and a molecular weight of 574.60 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[8-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[8-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
PubChem CID59477273
Molecular FormulaC27H21F3N2O5S2
Molecular Weight574.60 g/mol
Exact Mass574.08
IUPAC Name(2S)-3-methyl-2-[[8-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc(-c4ccc(C(F)(F)F)cc4)cs3)cc12)C(=O)O
InChIInChI=1S/C27H21F3N2O5S2/c1-14(2)24(26(33)34)32-39(35,36)18-8-9-19-20-11-16(5-10-22(20)37-23(19)12-18)25-31-21(13-38-25)15-3-6-17(7-4-15)27(28,29)30/h3-14,24,32H,1-2H3,(H,33,34)/t24-/m0/s1
InChIKeySVNHHUPPVNMEMR-DEOSSOPVSA-N
XLogP6.78
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 56.78
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
3-[[4-[2-[4-(4-Methylsulfonylphenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
CID 22496405
(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-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]dibenzofuran-2-yl]sulfonylamino]butanoic acid
CID 59477268
(2S)-2-[[8-(6-fluoro-1,3-benzothiazol-2-yl)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 59477272
(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
(2S)-2-[[8-[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 59477319
(2S)-2-[[8-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
CID 59477327

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[8-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[8-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid (CID 59477273) is (2S)-3-methyl-2-[[8-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[8-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[8-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(-c3nc(-c4ccc(C(F)(F)F)cc4)cs3)cc12)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[8-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
The InChIKey is SVNHHUPPVNMEMR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H21F3N2O5S2/c1-14(2)24(26(33)34)32-39(35,36)18-8-9-19-20-11-16(5-10-22(20)37-23(19)12-18)25-31-21(13-38-25)15-3-6-17(7-4-15)27(28,29)30/h3-14,24,32H,1-2H3,(H,33,34)/t24-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[8-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[8-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid has a molecular weight of 574.60 g/mol, XLogP of 6.78, 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-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]dibenzofuran-3-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 59477273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).