2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzoxazole

C14H15N3OS — CID 118733125

IUPAC2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzoxazole
SMILESc1ccc2oc(SCCCCn3ccnc3)nc2c1
InChIInChI=1S/C14H15N3OS/c1-2-6-13-12(5-1)16-14(18-13)19-10-4-3-8-17-9-7-15-11-17/h1-2,5-7,9,11H,3-4,8,10H2
InChIKeyMYIAGPOPZQOEMK-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.60
Rot. Bonds6

About 2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzoxazole

2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzoxazole (PubChem CID 118733125) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzoxazole
PubChem CID118733125
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzoxazole
SMILESc1ccc2oc(SCCCCn3ccnc3)nc2c1
InChIInChI=1S/C14H15N3OS/c1-2-6-13-12(5-1)16-14(18-13)19-10-4-3-8-17-9-7-15-11-17/h1-2,5-7,9,11H,3-4,8,10H2
InChIKeyMYIAGPOPZQOEMK-UHFFFAOYSA-N
XLogP3.60
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.60
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-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzoxazole (CID 118733125) is 2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzoxazole is c1ccc2oc(SCCCCn3ccnc3)nc2c1.
What is the InChIKey of 2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzoxazole?
The InChIKey is MYIAGPOPZQOEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-2-6-13-12(5-1)16-14(18-13)19-10-4-3-8-17-9-7-15-11-17/h1-2,5-7,9,11H,3-4,8,10H2.
What are the key properties of 2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzoxazole?
2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzoxazole has a molecular weight of 273.36 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-imidazol-1-ylbutylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 118733125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).