2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole

C16H13N3OS — CID 701590

IUPAC2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole
SMILESCn1c(CSc2nc3ccccc3o2)nc2ccccc21
InChIInChI=1S/C16H13N3OS/c1-19-13-8-4-2-6-11(13)17-15(19)10-21-16-18-12-7-3-5-9-14(12)20-16/h2-9H,10H2,1H3
InChIKeyFPVNWVKORQADIK-UHFFFAOYSA-N
MW295.37 g/mol
LogP4.01
Rot. Bonds3

About 2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole

2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole (PubChem CID 701590) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole
PubChem CID701590
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole
SMILESCn1c(CSc2nc3ccccc3o2)nc2ccccc21
InChIInChI=1S/C16H13N3OS/c1-19-13-8-4-2-6-11(13)17-15(19)10-21-16-18-12-7-3-5-9-14(12)20-16/h2-9H,10H2,1H3
InChIKeyFPVNWVKORQADIK-UHFFFAOYSA-N
XLogP4.01
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole (CID 701590) is 2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole is Cn1c(CSc2nc3ccccc3o2)nc2ccccc21.
What is the InChIKey of 2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole?
The InChIKey is FPVNWVKORQADIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-19-13-8-4-2-6-11(13)17-15(19)10-21-16-18-12-7-3-5-9-14(12)20-16/h2-9H,10H2,1H3.
What are the key properties of 2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole?
2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole has a molecular weight of 295.37 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 701590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).