ethyl 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetate

C29H27N3O4S — CID 58156269

IUPACethyl 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(C)c(-c2nc3ccc(C(=O)Cc4ccc5sc(C)nc5c4)cc3[nH]2)c(C)c1
InChIInChI=1S/C29H27N3O4S/c1-5-35-27(34)15-36-21-10-16(2)28(17(3)11-21)29-31-22-8-7-20(14-23(22)32-29)25(33)13-19-6-9-26-24(12-19)30-18(4)37-26/h6-12,14H,5,13,15H2,1-4H3,(H,31,32)
InChIKeyNFPUMYISEFUMAD-UHFFFAOYSA-N
MW513.62 g/mol
LogP6.13
Rot. Bonds8

About ethyl 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetate

ethyl 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetate (PubChem CID 58156269) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is ethyl 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetate
PubChem CID58156269
Molecular FormulaC29H27N3O4S
Molecular Weight513.62 g/mol
Exact Mass513.17
IUPAC Nameethyl 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(C)c(-c2nc3ccc(C(=O)Cc4ccc5sc(C)nc5c4)cc3[nH]2)c(C)c1
InChIInChI=1S/C29H27N3O4S/c1-5-35-27(34)15-36-21-10-16(2)28(17(3)11-21)29-31-22-8-7-20(14-23(22)32-29)25(33)13-19-6-9-26-24(12-19)30-18(4)37-26/h6-12,14H,5,13,15H2,1-4H3,(H,31,32)
InChIKeyNFPUMYISEFUMAD-UHFFFAOYSA-N
XLogP6.13
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetate (CID 58156269) is ethyl 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetate is CCOC(=O)COc1cc(C)c(-c2nc3ccc(C(=O)Cc4ccc5sc(C)nc5c4)cc3[nH]2)c(C)c1.
What is the InChIKey of ethyl 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetate?
The InChIKey is NFPUMYISEFUMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4S/c1-5-35-27(34)15-36-21-10-16(2)28(17(3)11-21)29-31-22-8-7-20(14-23(22)32-29)25(33)13-19-6-9-26-24(12-19)30-18(4)37-26/h6-12,14H,5,13,15H2,1-4H3,(H,31,32).
What are the key properties of ethyl 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetate?
ethyl 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetate has a molecular weight of 513.62 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]acetate is sourced from PubChem (CID 58156269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).