2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-1,3-benzoxazole;2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-phenyl-1,3-benzoxazole;2-[5-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzoxazole;2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzothiazole

C85H86N12O3S9 — CID 158176224

About 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-1,3-benzoxazole;2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-phenyl-1,3-benzoxazole;2-[5-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzoxazole;2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzothiazole

2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-1,3-benzoxazole;2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-phenyl-1,3-benzoxazole;2-[5-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzoxazole;2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzothiazole (PubChem CID 158176224) has the molecular formula C85H86N12O3S9 and a molecular weight of 1612.31 g/mol. Its IUPAC name is 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-1,3-benzoxazole;2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-phenyl-1,3-benzoxazole;2-[5-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzoxazole;2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-1,3-benzoxazole;2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-phenyl-1,3-benzoxazole;2-[5-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzoxazole;2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzothiazole
• PubChem CID: 158176224
• Molecular Formula: C85H86N12O3S9
• Molecular Weight: 1612.31 g/mol
• Exact Mass: 1610.44
• IUPAC Name: 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-1,3-benzoxazole;2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-phenyl-1,3-benzoxazole;2-[5-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzoxazole;2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzothiazole
• SMILES: Cc1cc2nc(SCCCCCSc3nc4ccccc4o3)[nH]c2cc1C.Cc1ccc2nc(SCCCCCSc3nc4ccccc4s3)[nH]c2c1.c1ccc(-c2ccc3oc(SCCCCCSc4nc5ccccc5[nH]4)nc3c2)cc1.c1ccc2[nH]c(SCCCCCSc3nc4ccccc4o3)nc2c1
• InChI: InChI=1S/C25H23N3OS2.C21H23N3OS2.C20H21N3S3.C19H19N3OS2/c1-3-9-18(10-4-1)19-13-14-23-22(17-19)28-25(29-23)31-16-8-2-7-15-30-24-26-20-11-5-6-12-21(20)27-24;1-14-12-17-18(13-15(14)2)23-20(22-17)26-10-6-3-7-11-27-21-24-16-8-4-5-9-19(16)25-21;1-14-9-10-15-17(13-14)22-19(21-15)24-11-5-2-6-12-25-20-23-16-7-3-4-8-18(16)26-20;1(6-12-24-18-20-14-8-2-3-9-15(14)21-18)7-13-25-19-22-16-10-4-5-11-17(16)23-19/h1,3-6,9-14,17H,2,7-8,15-16H2,(H,26,27);4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3,(H,22,23);3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,22);2-5,8-11H,1,6-7,12-13H2,(H,20,21)
• InChIKey: FYALXZPCDCWBFI-UHFFFAOYSA-N
• XLogP: 26.10
• TPSA: 205.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.31
LogP ≤ 5	26.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-1,3-benzoxazole;2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-phenyl-1,3-benzoxazole;2-[5-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzoxazole;2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzothiazole?

The IUPAC name of 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-1,3-benzoxazole;2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-phenyl-1,3-benzoxazole;2-[5-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzoxazole;2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzothiazole (CID 158176224) is 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-1,3-benzoxazole;2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-phenyl-1,3-benzoxazole;2-[5-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzoxazole;2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-1,3-benzoxazole;2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-phenyl-1,3-benzoxazole;2-[5-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzoxazole;2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzothiazole?

The canonical SMILES for 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-1,3-benzoxazole;2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-phenyl-1,3-benzoxazole;2-[5-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzoxazole;2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzothiazole is Cc1cc2nc(SCCCCCSc3nc4ccccc4o3)[nH]c2cc1C.Cc1ccc2nc(SCCCCCSc3nc4ccccc4s3)[nH]c2c1.c1ccc(-c2ccc3oc(SCCCCCSc4nc5ccccc5[nH]4)nc3c2)cc1.c1ccc2[nH]c(SCCCCCSc3nc4ccccc4o3)nc2c1.

What is the InChIKey of 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-1,3-benzoxazole;2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-phenyl-1,3-benzoxazole;2-[5-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzoxazole;2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzothiazole?

The InChIKey is FYALXZPCDCWBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS2.C21H23N3OS2.C20H21N3S3.C19H19N3OS2/c1-3-9-18(10-4-1)19-13-14-23-22(17-19)28-25(29-23)31-16-8-2-7-15-30-24-26-20-11-5-6-12-21(20)27-24;1-14-12-17-18(13-15(14)2)23-20(22-17)26-10-6-3-7-11-27-21-24-16-8-4-5-9-19(16)25-21;1-14-9-10-15-17(13-14)22-19(21-15)24-11-5-2-6-12-25-20-23-16-7-3-4-8-18(16)26-20;1(6-12-24-18-20-14-8-2-3-9-15(14)21-18)7-13-25-19-22-16-10-4-5-11-17(16)23-19/h1,3-6,9-14,17H,2,7-8,15-16H2,(H,26,27);4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3,(H,22,23);3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,22);2-5,8-11H,1,6-7,12-13H2,(H,20,21).

What are the key properties of 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-1,3-benzoxazole;2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-phenyl-1,3-benzoxazole;2-[5-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzoxazole;2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzothiazole?

2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-1,3-benzoxazole;2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-phenyl-1,3-benzoxazole;2-[5-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzoxazole;2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzothiazole has a molecular weight of 1612.31 g/mol, XLogP of 26.10, 33 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-1,3-benzoxazole;2-[5-(1H-benzimidazol-2-ylsulfanyl)pentylsulfanyl]-5-phenyl-1,3-benzoxazole;2-[5-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzoxazole;2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 158176224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).