S-[(2-oxo-1,3-dioxol-4-yl)methyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenecarbothioate

C37H32N4O4S — CID 143936456

About S-[(2-oxo-1,3-dioxol-4-yl)methyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenecarbothioate

S-[(2-oxo-1,3-dioxol-4-yl)methyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenecarbothioate (PubChem CID 143936456) has the molecular formula C37H32N4O4S and a molecular weight of 628.75 g/mol. Its IUPAC name is S-[(2-oxo-1,3-dioxol-4-yl)methyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenecarbothioate.

Molecular Properties

• Compound Name: S-[(2-oxo-1,3-dioxol-4-yl)methyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenecarbothioate
• PubChem CID: 143936456
• Molecular Formula: C37H32N4O4S
• Molecular Weight: 628.75 g/mol
• Exact Mass: 628.21
• IUPAC Name: S-[(2-oxo-1,3-dioxol-4-yl)methyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenecarbothioate
• SMILES: CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)SCc2coc(=O)o2)cc1
• InChI: InChI=1S/C37H32N4O4S/c1-4-9-33-39-34-23(2)18-26(35-38-30-12-7-8-13-31(30)40(35)3)19-32(34)41(33)20-24-14-16-25(17-15-24)28-10-5-6-11-29(28)36(42)46-22-27-21-44-37(43)45-27/h5-8,10-19,21H,4,9,20,22H2,1-3H3
• InChIKey: DJKSNICSQKUNNI-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 96.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.75
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[(2-oxo-1,3-dioxol-4-yl)methyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenecarbothioate?

The IUPAC name of S-[(2-oxo-1,3-dioxol-4-yl)methyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenecarbothioate (CID 143936456) is S-[(2-oxo-1,3-dioxol-4-yl)methyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenecarbothioate.

What is the SMILES notation for S-[(2-oxo-1,3-dioxol-4-yl)methyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenecarbothioate?

The canonical SMILES for S-[(2-oxo-1,3-dioxol-4-yl)methyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenecarbothioate is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)SCc2coc(=O)o2)cc1.

What is the InChIKey of S-[(2-oxo-1,3-dioxol-4-yl)methyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenecarbothioate?

The InChIKey is DJKSNICSQKUNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O4S/c1-4-9-33-39-34-23(2)18-26(35-38-30-12-7-8-13-31(30)40(35)3)19-32(34)41(33)20-24-14-16-25(17-15-24)28-10-5-6-11-29(28)36(42)46-22-27-21-44-37(43)45-27/h5-8,10-19,21H,4,9,20,22H2,1-3H3.

What are the key properties of S-[(2-oxo-1,3-dioxol-4-yl)methyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenecarbothioate?

S-[(2-oxo-1,3-dioxol-4-yl)methyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenecarbothioate has a molecular weight of 628.75 g/mol, XLogP of 8.19, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(2-oxo-1,3-dioxol-4-yl)methyl] 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenecarbothioate is sourced from PubChem (CID 143936456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).