2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazole

C13H13N3OS — CID 118733124

IUPAC2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazole
SMILESc1ccc2oc(SCCCn3ccnc3)nc2c1
InChIInChI=1S/C13H13N3OS/c1-2-5-12-11(4-1)15-13(17-12)18-9-3-7-16-8-6-14-10-16/h1-2,4-6,8,10H,3,7,9H2
InChIKeyJXUGEQVAYBBTLU-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.21
Rot. Bonds5

About 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazole

2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazole (PubChem CID 118733124) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazole
PubChem CID118733124
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazole
SMILESc1ccc2oc(SCCCn3ccnc3)nc2c1
InChIInChI=1S/C13H13N3OS/c1-2-5-12-11(4-1)15-13(17-12)18-9-3-7-16-8-6-14-10-16/h1-2,4-6,8,10H,3,7,9H2
InChIKeyJXUGEQVAYBBTLU-UHFFFAOYSA-N
XLogP3.21
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
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 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazole (CID 118733124) is 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazole is c1ccc2oc(SCCCn3ccnc3)nc2c1.
What is the InChIKey of 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazole?
The InChIKey is JXUGEQVAYBBTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-2-5-12-11(4-1)15-13(17-12)18-9-3-7-16-8-6-14-10-16/h1-2,4-6,8,10H,3,7,9H2.
What are the key properties of 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazole?
2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazole has a molecular weight of 259.33 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 118733124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).