4-[3-(1H-benzimidazol-1-ium-2-ylsulfanylmethyl)-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate

C28H21F3N2O6S — CID 54557401

IUPAC4-[3-(1H-benzimidazol-1-ium-2-ylsulfanylmethyl)-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate
SMILESCOc1cccc(-c2cc(CSC3=Nc4ccccc4[NH2+]3)c(-c3ccc(C(=O)O)cc3)o2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H20N2O4S.C2HF3O2/c1-31-20-6-4-5-18(13-20)23-14-19(15-33-26-27-21-7-2-3-8-22(21)28-26)24(32-23)16-9-11-17(12-10-16)25(29)30;3-2(4,5)1(6)7/h2-14H,15H2,1H3,(H,27,28)(H,29,30);(H,6,7)
InChIKeyZODAWABAQCUTCW-UHFFFAOYSA-N
MW570.55 g/mol
LogP4.75
Rot. Bonds6

About 4-[3-(1H-benzimidazol-1-ium-2-ylsulfanylmethyl)-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate

4-[3-(1H-benzimidazol-1-ium-2-ylsulfanylmethyl)-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate (PubChem CID 54557401) has the molecular formula C28H21F3N2O6S and a molecular weight of 570.55 g/mol. Its IUPAC name is 4-[3-(1H-benzimidazol-1-ium-2-ylsulfanylmethyl)-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[3-(1H-benzimidazol-1-ium-2-ylsulfanylmethyl)-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate
PubChem CID54557401
Molecular FormulaC28H21F3N2O6S
Molecular Weight570.55 g/mol
Exact Mass570.11
IUPAC Name4-[3-(1H-benzimidazol-1-ium-2-ylsulfanylmethyl)-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate
SMILESCOc1cccc(-c2cc(CSC3=Nc4ccccc4[NH2+]3)c(-c3ccc(C(=O)O)cc3)o2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H20N2O4S.C2HF3O2/c1-31-20-6-4-5-18(13-20)23-14-19(15-33-26-27-21-7-2-3-8-22(21)28-26)24(32-23)16-9-11-17(12-10-16)25(29)30;3-2(4,5)1(6)7/h2-14H,15H2,1H3,(H,27,28)(H,29,30);(H,6,7)
InChIKeyZODAWABAQCUTCW-UHFFFAOYSA-N
XLogP4.75
TPSA128.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.55
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[5-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)furan-2-yl]benzoic acid
CID 15527513
4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid
CID 68512380
[5-(3-methoxyphenyl)-2-(trifluoromethyl)-1,3-oxazol-4-yl]-(4-nitrophenyl)methanone
CID 132604858
2-[[5-(3-methoxyphenyl)furan-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 39885144
5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylic acid
CID 82207563
4-[2-(3-methoxyanilino)-1,3-oxazol-5-yl]benzoic acid
CID 166108179
benzyl 2-(3-methoxyphenyl)-5-phenyl-1,3-oxazole-4-carboxylate
CID 44556824
3-(3-methoxyphenyl)-4-methyl-1,2-oxazole-5-carboxylic acid
CID 82362326
2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 13154004
3,5-bis(3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 22554992
2-[2-(3-methoxyphenyl)phenyl]acetic acid
CID 2759556
N-[[5-(3-methoxyphenyl)furan-2-yl]methyl]ethanamine
CID 106886886

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-benzimidazol-1-ium-2-ylsulfanylmethyl)-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 4-[3-(1H-benzimidazol-1-ium-2-ylsulfanylmethyl)-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate (CID 54557401) is 4-[3-(1H-benzimidazol-1-ium-2-ylsulfanylmethyl)-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[3-(1H-benzimidazol-1-ium-2-ylsulfanylmethyl)-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 4-[3-(1H-benzimidazol-1-ium-2-ylsulfanylmethyl)-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate is COc1cccc(-c2cc(CSC3=Nc4ccccc4[NH2+]3)c(-c3ccc(C(=O)O)cc3)o2)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-[3-(1H-benzimidazol-1-ium-2-ylsulfanylmethyl)-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate?
The InChIKey is ZODAWABAQCUTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O4S.C2HF3O2/c1-31-20-6-4-5-18(13-20)23-14-19(15-33-26-27-21-7-2-3-8-22(21)28-26)24(32-23)16-9-11-17(12-10-16)25(29)30;3-2(4,5)1(6)7/h2-14H,15H2,1H3,(H,27,28)(H,29,30);(H,6,7).
What are the key properties of 4-[3-(1H-benzimidazol-1-ium-2-ylsulfanylmethyl)-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate?
4-[3-(1H-benzimidazol-1-ium-2-ylsulfanylmethyl)-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate has a molecular weight of 570.55 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-benzimidazol-1-ium-2-ylsulfanylmethyl)-5-(3-methoxyphenyl)furan-2-yl]benzoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 54557401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).