4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid

C19H16N2O6S2 — CID 57029198

IUPAC4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)ccc1Oc1ccc(C(=O)CSc2ncc[nH]2)cc1
InChIInChI=1S/C19H16N2O6S2/c1-29(25,26)17-10-13(18(23)24)4-7-16(17)27-14-5-2-12(3-6-14)15(22)11-28-19-20-8-9-21-19/h2-10H,11H2,1H3,(H,20,21)(H,23,24)
InChIKeyMZSGETXJWJUIIR-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.28
Rot. Bonds8

About 4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid

4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid (PubChem CID 57029198) has the molecular formula C19H16N2O6S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid
PubChem CID57029198
Molecular FormulaC19H16N2O6S2
Molecular Weight432.48 g/mol
Exact Mass432.04
IUPAC Name4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)ccc1Oc1ccc(C(=O)CSc2ncc[nH]2)cc1
InChIInChI=1S/C19H16N2O6S2/c1-29(25,26)17-10-13(18(23)24)4-7-16(17)27-14-5-2-12(3-6-14)15(22)11-28-19-20-8-9-21-19/h2-10H,11H2,1H3,(H,20,21)(H,23,24)
InChIKeyMZSGETXJWJUIIR-UHFFFAOYSA-N
XLogP3.28
TPSA126.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxybenzoic acid
CID 11305870
N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
CID 18788744
N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide
CID 18788745
N-(diaminomethylidene)-4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
CID 18788849
N-(diaminomethylidene)-4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzamide
CID 18788850
4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzoic acid
CID 18788878
4-[4-[2-(1H-imidazol-5-yl)ethyl]-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid
CID 53908972
4-[4-(3-Imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid
CID 54045486
N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylperoxysulfanylbenzamide
CID 54394130
4-[4-[2-(1H-imidazol-2-yl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid
CID 56978347
4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzoic acid
CID 57006457
N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzamide
CID 57071226

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid?
The IUPAC name of 4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid (CID 57029198) is 4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid?
The canonical SMILES for 4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(C(=O)O)ccc1Oc1ccc(C(=O)CSc2ncc[nH]2)cc1.
What is the InChIKey of 4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid?
The InChIKey is MZSGETXJWJUIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S2/c1-29(25,26)17-10-13(18(23)24)4-7-16(17)27-14-5-2-12(3-6-14)15(22)11-28-19-20-8-9-21-19/h2-10H,11H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid?
4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid has a molecular weight of 432.48 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid is sourced from PubChem (CID 57029198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).