5-[[4-[1-[6-[3-methyl-2-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]benzimidazol-5-yl]sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C52H45N11O3S2 — CID 89496573

About 5-[[4-[1-[6-[3-methyl-2-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]benzimidazol-5-yl]sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[1-[6-[3-methyl-2-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]benzimidazol-5-yl]sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 89496573) has the molecular formula C52H45N11O3S2 and a molecular weight of 936.14 g/mol. Its IUPAC name is 5-[[4-[1-[6-[3-methyl-2-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]benzimidazol-5-yl]sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[1-[6-[3-methyl-2-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]benzimidazol-5-yl]sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 89496573
• Molecular Formula: C52H45N11O3S2
• Molecular Weight: 936.14 g/mol
• Exact Mass: 935.31
• IUPAC Name: 5-[[4-[1-[6-[3-methyl-2-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]benzimidazol-5-yl]sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCCc1nc2c(C)cc(-c3nc4ccc(Sc5ccc6nc(C(C)Oc7ccc(CC8SC(=O)NC8=O)cc7)[nH]c6c5)cc4n3C)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C52H45N11O3S2/c1-5-8-46-56-47-29(2)23-34(25-44(47)63(46)28-32-11-15-33(16-12-32)38-9-6-7-10-39(38)49-58-60-61-59-49)50-55-41-22-20-37(27-43(41)62(50)4)67-36-19-21-40-42(26-36)54-48(53-40)30(3)66-35-17-13-31(14-18-35)24-45-51(64)57-52(65)68-45/h6-7,9-23,25-27,30,45H,5,8,24,28H2,1-4H3,(H,53,54)(H,57,64,65)(H,58,59,60,61)
• InChIKey: LSXCIMUGYNQIFZ-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 174.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.14
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[6-[3-methyl-2-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]benzimidazol-5-yl]sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[4-[1-[6-[3-methyl-2-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]benzimidazol-5-yl]sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 89496573) is 5-[[4-[1-[6-[3-methyl-2-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]benzimidazol-5-yl]sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[4-[1-[6-[3-methyl-2-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]benzimidazol-5-yl]sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[4-[1-[6-[3-methyl-2-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]benzimidazol-5-yl]sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CCCc1nc2c(C)cc(-c3nc4ccc(Sc5ccc6nc(C(C)Oc7ccc(CC8SC(=O)NC8=O)cc7)[nH]c6c5)cc4n3C)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 5-[[4-[1-[6-[3-methyl-2-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]benzimidazol-5-yl]sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is LSXCIMUGYNQIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45N11O3S2/c1-5-8-46-56-47-29(2)23-34(25-44(47)63(46)28-32-11-15-33(16-12-32)38-9-6-7-10-39(38)49-58-60-61-59-49)50-55-41-22-20-37(27-43(41)62(50)4)67-36-19-21-40-42(26-36)54-48(53-40)30(3)66-35-17-13-31(14-18-35)24-45-51(64)57-52(65)68-45/h6-7,9-23,25-27,30,45H,5,8,24,28H2,1-4H3,(H,53,54)(H,57,64,65)(H,58,59,60,61).

What are the key properties of 5-[[4-[1-[6-[3-methyl-2-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]benzimidazol-5-yl]sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[4-[1-[6-[3-methyl-2-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]benzimidazol-5-yl]sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 936.14 g/mol, XLogP of 10.81, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[1-[6-[3-methyl-2-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]benzimidazol-5-yl]sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89496573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).