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

C21H16N4OS — CID 68631177

IUPAC1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole
SMILESc1ccc2[nH]cnc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C7H6N2.C7H5NO.C7H5NS/c3*1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9);2*1-5H
InChIKeyOHXRAFGNMZEUIR-UHFFFAOYSA-N
MW372.45 g/mol
LogP5.69
Rot. Bonds

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

1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole (PubChem CID 68631177) has the molecular formula C21H16N4OS and a molecular weight of 372.45 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole
PubChem CID68631177
Molecular FormulaC21H16N4OS
Molecular Weight372.45 g/mol
Exact Mass372.10
IUPAC Name1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole
SMILESc1ccc2[nH]cnc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1
InChIInChI=1S/C7H6N2.C7H5NO.C7H5NS/c3*1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9);2*1-5H
InChIKeyOHXRAFGNMZEUIR-UHFFFAOYSA-N
XLogP5.69
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.45
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole?
The IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole (CID 68631177) is 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole.
What is the SMILES notation for 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole?
The canonical SMILES for 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole is c1ccc2[nH]cnc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.
What is the InChIKey of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole?
The InChIKey is OHXRAFGNMZEUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C7H5NO.C7H5NS/c3*1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9);2*1-5H.
What are the key properties of 1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole?
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole has a molecular weight of 372.45 g/mol, XLogP of 5.69, 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 is sourced from PubChem (CID 68631177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).