methyl 2-[5-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]-1,1-dihydroxy-2H-1,2,5-thiadiazol-3-yl]-2-methylpentyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate

C36H37ClFN5O7S — CID 175968519

About methyl 2-[5-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]-1,1-dihydroxy-2H-1,2,5-thiadiazol-3-yl]-2-methylpentyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[5-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]-1,1-dihydroxy-2H-1,2,5-thiadiazol-3-yl]-2-methylpentyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 175968519) has the molecular formula C36H37ClFN5O7S and a molecular weight of 738.24 g/mol. Its IUPAC name is methyl 2-[5-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]-1,1-dihydroxy-2H-1,2,5-thiadiazol-3-yl]-2-methylpentyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[5-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]-1,1-dihydroxy-2H-1,2,5-thiadiazol-3-yl]-2-methylpentyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 175968519
• Molecular Formula: C36H37ClFN5O7S
• Molecular Weight: 738.24 g/mol
• Exact Mass: 737.21
• IUPAC Name: methyl 2-[5-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]-1,1-dihydroxy-2H-1,2,5-thiadiazol-3-yl]-2-methylpentyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CC(C)CCCC3=CN(C4OC(C)(c5ccc(Cl)cc5F)Oc5ccccc54)S(O)(O)N3)n(Cc3ncco3)c2c1
• InChI: InChI=1S/C36H37ClFN5O7S/c1-22(17-32-40-29-14-11-23(35(44)47-3)18-30(29)42(32)21-33-39-15-16-48-33)7-6-8-25-20-43(51(45,46)41-25)34-26-9-4-5-10-31(26)49-36(2,50-34)27-13-12-24(37)19-28(27)38/h4-5,9-16,18-20,22,34,41,45-46H,6-8,17,21H2,1-3H3
• InChIKey: UMMZGDHAQFNBEK-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 144.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.24
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]-1,1-dihydroxy-2H-1,2,5-thiadiazol-3-yl]-2-methylpentyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[5-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]-1,1-dihydroxy-2H-1,2,5-thiadiazol-3-yl]-2-methylpentyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate (CID 175968519) is methyl 2-[5-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]-1,1-dihydroxy-2H-1,2,5-thiadiazol-3-yl]-2-methylpentyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[5-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]-1,1-dihydroxy-2H-1,2,5-thiadiazol-3-yl]-2-methylpentyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[5-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]-1,1-dihydroxy-2H-1,2,5-thiadiazol-3-yl]-2-methylpentyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CC(C)CCCC3=CN(C4OC(C)(c5ccc(Cl)cc5F)Oc5ccccc54)S(O)(O)N3)n(Cc3ncco3)c2c1.

What is the InChIKey of methyl 2-[5-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]-1,1-dihydroxy-2H-1,2,5-thiadiazol-3-yl]-2-methylpentyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is UMMZGDHAQFNBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClFN5O7S/c1-22(17-32-40-29-14-11-23(35(44)47-3)18-30(29)42(32)21-33-39-15-16-48-33)7-6-8-25-20-43(51(45,46)41-25)34-26-9-4-5-10-31(26)49-36(2,50-34)27-13-12-24(37)19-28(27)38/h4-5,9-16,18-20,22,34,41,45-46H,6-8,17,21H2,1-3H3.

What are the key properties of methyl 2-[5-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]-1,1-dihydroxy-2H-1,2,5-thiadiazol-3-yl]-2-methylpentyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[5-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]-1,1-dihydroxy-2H-1,2,5-thiadiazol-3-yl]-2-methylpentyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 738.24 g/mol, XLogP of 8.31, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-4H-1,3-benzodioxin-4-yl]-1,1-dihydroxy-2H-1,2,5-thiadiazol-3-yl]-2-methylpentyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 175968519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).