1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;2-(benzotriazol-2-yl)phenol;1,3-benzoxazole;2-phenylbenzotriazole

C53H40N10O2S2 — CID 157100571

About 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;2-(benzotriazol-2-yl)phenol;1,3-benzoxazole;2-phenylbenzotriazole

1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;2-(benzotriazol-2-yl)phenol;1,3-benzoxazole;2-phenylbenzotriazole (PubChem CID 157100571) has the molecular formula C53H40N10O2S2 and a molecular weight of 913.11 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;2-(benzotriazol-2-yl)phenol;1,3-benzoxazole;2-phenylbenzotriazole.

Molecular Properties

• Compound Name: 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;2-(benzotriazol-2-yl)phenol;1,3-benzoxazole;2-phenylbenzotriazole
• PubChem CID: 157100571
• Molecular Formula: C53H40N10O2S2
• Molecular Weight: 913.11 g/mol
• Exact Mass: 912.28
• IUPAC Name: 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;2-(benzotriazol-2-yl)phenol;1,3-benzoxazole;2-phenylbenzotriazole
• SMILES: Oc1ccccc1-n1nc2ccccc2n1.c1ccc(-n2nc3ccccc3n2)cc1.c1ccc2[nH]cnc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
• InChI: InChI=1S/C12H9N3O.C12H9N3.C8H6S.C7H6N2.C7H5NO.C7H5NS/c16-12-8-4-3-7-11(12)15-13-9-5-1-2-6-10(9)14-15;1-2-6-10(7-3-1)15-13-11-8-4-5-9-12(11)14-15;1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-7-6(3-1)8-5-9-7/h1-8,16H;1-9H;1-6H;1-5H,(H,8,9);2*1-5H
• InChIKey: AFSHVBUDVZYHQY-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 149.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.11
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;2-(benzotriazol-2-yl)phenol;1,3-benzoxazole;2-phenylbenzotriazole?

The IUPAC name of 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;2-(benzotriazol-2-yl)phenol;1,3-benzoxazole;2-phenylbenzotriazole (CID 157100571) is 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;2-(benzotriazol-2-yl)phenol;1,3-benzoxazole;2-phenylbenzotriazole.

What is the SMILES notation for 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;2-(benzotriazol-2-yl)phenol;1,3-benzoxazole;2-phenylbenzotriazole?

The canonical SMILES for 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;2-(benzotriazol-2-yl)phenol;1,3-benzoxazole;2-phenylbenzotriazole is Oc1ccccc1-n1nc2ccccc2n1.c1ccc(-n2nc3ccccc3n2)cc1.c1ccc2[nH]cnc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.

What is the InChIKey of 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;2-(benzotriazol-2-yl)phenol;1,3-benzoxazole;2-phenylbenzotriazole?

The InChIKey is AFSHVBUDVZYHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O.C12H9N3.C8H6S.C7H6N2.C7H5NO.C7H5NS/c16-12-8-4-3-7-11(12)15-13-9-5-1-2-6-10(9)14-15;1-2-6-10(7-3-1)15-13-11-8-4-5-9-12(11)14-15;1-2-4-8-7(3-1)5-6-9-8;3*1-2-4-7-6(3-1)8-5-9-7/h1-8,16H;1-9H;1-6H;1-5H,(H,8,9);2*1-5H.

What are the key properties of 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;2-(benzotriazol-2-yl)phenol;1,3-benzoxazole;2-phenylbenzotriazole?

1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;2-(benzotriazol-2-yl)phenol;1,3-benzoxazole;2-phenylbenzotriazole has a molecular weight of 913.11 g/mol, XLogP of 13.13, 2 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazole;1,3-benzothiazole;1-benzothiophene;2-(benzotriazol-2-yl)phenol;1,3-benzoxazole;2-phenylbenzotriazole is sourced from PubChem (CID 157100571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).