1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen

C₂₁H₁₈N₄OS — CID 142058365

About 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen

1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen (PubChem CID 142058365) has the molecular formula C₂₁H₁₈N₄OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen.

Molecular Properties

• Compound Name: 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen
• PubChem CID: 142058365
• Molecular Formula: C₂₁H₁₈N₄OS
• Molecular Weight: 374.47 g/mol
• Exact Mass: 374.12
• IUPAC Name: 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen
• SMILES: [H][H].c1ccc2[nH]cnc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1
• InChI: InChI=1S/C7H6N2.C7H5NO.C7H5NS.H2/c3*1-2-4-7-6(3-1)8-5-9-7;/h1-5H,(H,8,9);2*1-5H;1H
• InChIKey: JXZBEPMGIQFMGU-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.47
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen?

The IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen (CID 142058365) is 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen.

What is the SMILES notation for 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen?

The canonical SMILES for 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen is [H][H].c1ccc2[nH]cnc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.

What is the InChIKey of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen?

The InChIKey is JXZBEPMGIQFMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C7H5NO.C7H5NS.H2/c3*1-2-4-7-6(3-1)8-5-9-7;/h1-5H,(H,8,9);2*1-5H;1H.

What are the key properties of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen?

1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen has a molecular weight of 374.47 g/mol, XLogP of 5.93, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;molecular hydrogen is sourced from PubChem (CID 142058365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142058365 — identifiers, structure, computed properties (public domain)

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