methyl 2-(phenylsulfanylmethyl)-3H-benzimidazole-5-carboxylate

C16H14N2O2S — CID 10334855

IUPACmethyl 2-(phenylsulfanylmethyl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CSc3ccccc3)[nH]c2c1
InChIInChI=1S/C16H14N2O2S/c1-20-16(19)11-7-8-13-14(9-11)18-15(17-13)10-21-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,18)
InChIKeyLEZDECGZYDQNQK-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.64
Rot. Bonds4

About methyl 2-(phenylsulfanylmethyl)-3H-benzimidazole-5-carboxylate

methyl 2-(phenylsulfanylmethyl)-3H-benzimidazole-5-carboxylate (PubChem CID 10334855) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is methyl 2-(phenylsulfanylmethyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(phenylsulfanylmethyl)-3H-benzimidazole-5-carboxylate
PubChem CID10334855
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Namemethyl 2-(phenylsulfanylmethyl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CSc3ccccc3)[nH]c2c1
InChIInChI=1S/C16H14N2O2S/c1-20-16(19)11-7-8-13-14(9-11)18-15(17-13)10-21-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,18)
InChIKeyLEZDECGZYDQNQK-UHFFFAOYSA-N
XLogP3.64
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(phenylsulfanylmethyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(phenylsulfanylmethyl)-3H-benzimidazole-5-carboxylate (CID 10334855) is methyl 2-(phenylsulfanylmethyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(phenylsulfanylmethyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(phenylsulfanylmethyl)-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CSc3ccccc3)[nH]c2c1.
What is the InChIKey of methyl 2-(phenylsulfanylmethyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is LEZDECGZYDQNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-20-16(19)11-7-8-13-14(9-11)18-15(17-13)10-21-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,17,18).
What are the key properties of methyl 2-(phenylsulfanylmethyl)-3H-benzimidazole-5-carboxylate?
methyl 2-(phenylsulfanylmethyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 298.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(phenylsulfanylmethyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 10334855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).