4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzoic acid

C19H16N2O5S2 — CID 18788878

IUPAC4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)ccc1Oc1ccc(C(=S)Cc2ncc[nH]2)cc1
InChIInChI=1S/C19H16N2O5S2/c1-28(24,25)17-10-13(19(22)23)4-7-15(17)26-14-5-2-12(3-6-14)16(27)11-18-20-8-9-21-18/h2-10H,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyUQLRQDXBVQSRHB-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.26
Rot. Bonds7

About 4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzoic acid

4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzoic acid (PubChem CID 18788878) has the molecular formula C19H16N2O5S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzoic acid
PubChem CID18788878
Molecular FormulaC19H16N2O5S2
Molecular Weight416.48 g/mol
Exact Mass416.05
IUPAC Name4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)ccc1Oc1ccc(C(=S)Cc2ncc[nH]2)cc1
InChIInChI=1S/C19H16N2O5S2/c1-28(24,25)17-10-13(19(22)23)4-7-15(17)26-14-5-2-12(3-6-14)16(27)11-18-20-8-9-21-18/h2-10H,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyUQLRQDXBVQSRHB-UHFFFAOYSA-N
XLogP3.26
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzoic acid?
The IUPAC name of 4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzoic acid (CID 18788878) is 4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzoic acid?
The canonical SMILES for 4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(C(=O)O)ccc1Oc1ccc(C(=S)Cc2ncc[nH]2)cc1.
What is the InChIKey of 4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzoic acid?
The InChIKey is UQLRQDXBVQSRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S2/c1-28(24,25)17-10-13(19(22)23)4-7-15(17)26-14-5-2-12(3-6-14)16(27)11-18-20-8-9-21-18/h2-10H,11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzoic acid?
4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzoic acid has a molecular weight of 416.48 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzoic acid is sourced from PubChem (CID 18788878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).