ethyl 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-1,3-thiazole-4-carboxylate

C15H15N3O2S — CID 116526183

IUPACethyl 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Cc2nc3ccccc3[nH]2)sc1C
InChIInChI=1S/C15H15N3O2S/c1-3-20-15(19)14-9(2)21-13(18-14)8-12-16-10-6-4-5-7-11(10)17-12/h4-7H,3,8H2,1-2H3,(H,16,17)
InChIKeyNFZOHLNKHOXMRW-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.10
Rot. Bonds4

About ethyl 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 116526183) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is ethyl 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID116526183
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Nameethyl 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(Cc2nc3ccccc3[nH]2)sc1C
InChIInChI=1S/C15H15N3O2S/c1-3-20-15(19)14-9(2)21-13(18-14)8-12-16-10-6-4-5-7-11(10)17-12/h4-7H,3,8H2,1-2H3,(H,16,17)
InChIKeyNFZOHLNKHOXMRW-UHFFFAOYSA-N
XLogP3.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1H-benzimidazol-2-ylmethyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64661491
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
ethyl 5-methyl-2-propyl-1,3-thiazole-4-carboxylate
CID 116526179
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
2-(1H-benzimidazol-2-ylmethyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 106478147
ethyl 2-(2-aminoethyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527168
ethyl N-[3-(1H-benzimidazol-2-yl)propanoylamino]carbamate
CID 43042112
ethyl 3-(1H-benzimidazol-2-ylmethyl)-3-methylpentanoate
CID 19889649
methyl 3-[2-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-4-yl]propanoate
CID 107039676
1H-benzimidazol-2-ylmethyl propanoate
CID 20738516
[2-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-4-yl]methanamine
CID 63638262
2-[(5-methylthiophen-2-yl)methyl]-1H-benzimidazole
CID 165348409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-1,3-thiazole-4-carboxylate (CID 116526183) is ethyl 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(Cc2nc3ccccc3[nH]2)sc1C.
What is the InChIKey of ethyl 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is NFZOHLNKHOXMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-3-20-15(19)14-9(2)21-13(18-14)8-12-16-10-6-4-5-7-11(10)17-12/h4-7H,3,8H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-benzimidazol-2-ylmethyl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116526183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).