3-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one

C17H15N3O2S — CID 2685761

IUPAC3-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSc1nc2ccccc2o1
InChIInChI=1S/C17H15N3O2S/c21-16-18-12-6-1-3-8-14(12)20(16)10-5-11-23-17-19-13-7-2-4-9-15(13)22-17/h1-4,6-9H,5,10-11H2,(H,18,21)
InChIKeyWOABJRVTXXUMNA-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.65
Rot. Bonds5

About 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one

3-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one (PubChem CID 2685761) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one
PubChem CID2685761
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name3-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCSc1nc2ccccc2o1
InChIInChI=1S/C17H15N3O2S/c21-16-18-12-6-1-3-8-14(12)20(16)10-5-11-23-17-19-13-7-2-4-9-15(13)22-17/h1-4,6-9H,5,10-11H2,(H,18,21)
InChIKeyWOABJRVTXXUMNA-UHFFFAOYSA-N
XLogP3.65
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one (CID 2685761) is 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCSc1nc2ccccc2o1.
What is the InChIKey of 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one?
The InChIKey is WOABJRVTXXUMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c21-16-18-12-6-1-3-8-14(12)20(16)10-5-11-23-17-19-13-7-2-4-9-15(13)22-17/h1-4,6-9H,5,10-11H2,(H,18,21).
What are the key properties of 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one?
3-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one has a molecular weight of 325.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 2685761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).