2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone

C19H19N3O4S2 — CID 3238752

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4o3)C2)cc1
InChIInChI=1S/C19H19N3O4S2/c1-14-6-8-15(9-7-14)28(24,25)22-11-10-21(13-22)18(23)12-27-19-20-16-4-2-3-5-17(16)26-19/h2-9H,10-13H2,1H3
InChIKeyNZPQBADYZFTGOT-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.72
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone (PubChem CID 3238752) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone
PubChem CID3238752
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4o3)C2)cc1
InChIInChI=1S/C19H19N3O4S2/c1-14-6-8-15(9-7-14)28(24,25)22-11-10-21(13-22)18(23)12-27-19-20-16-4-2-3-5-17(16)26-19/h2-9H,10-13H2,1H3
InChIKeyNZPQBADYZFTGOT-UHFFFAOYSA-N
XLogP2.72
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone (CID 3238752) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nc4ccccc4o3)C2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone?
The InChIKey is NZPQBADYZFTGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-14-6-8-15(9-7-14)28(24,25)22-11-10-21(13-22)18(23)12-27-19-20-16-4-2-3-5-17(16)26-19/h2-9H,10-13H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone has a molecular weight of 417.51 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)sulfonylimidazolidin-1-yl]ethanone is sourced from PubChem (CID 3238752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).