2-[[4-(difluoromethoxy)-3-methyl-2-pyridinyl]-sulfanylmethyl]-3H-benzimidazol-5-ol

C15H13F2N3O2S — CID 57100595

IUPAC2-[[4-(difluoromethoxy)-3-methyl-2-pyridinyl]-sulfanylmethyl]-3H-benzimidazol-5-ol
SMILESCc1c(OC(F)F)ccnc1C(S)c1nc2ccc(O)cc2[nH]1
InChIInChI=1S/C15H13F2N3O2S/c1-7-11(22-15(16)17)4-5-18-12(7)13(23)14-19-9-3-2-8(21)6-10(9)20-14/h2-6,13,15,21,23H,1H3,(H,19,20)
InChIKeyIWBBWWCZMJCEOA-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.59
Rot. Bonds4

About 2-[[4-(difluoromethoxy)-3-methyl-2-pyridinyl]-sulfanylmethyl]-3H-benzimidazol-5-ol

2-[[4-(difluoromethoxy)-3-methyl-2-pyridinyl]-sulfanylmethyl]-3H-benzimidazol-5-ol (PubChem CID 57100595) has the molecular formula C15H13F2N3O2S and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-methyl-2-pyridinyl]-sulfanylmethyl]-3H-benzimidazol-5-ol.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-methyl-2-pyridinyl]-sulfanylmethyl]-3H-benzimidazol-5-ol
PubChem CID57100595
Molecular FormulaC15H13F2N3O2S
Molecular Weight337.35 g/mol
Exact Mass337.07
IUPAC Name2-[[4-(difluoromethoxy)-3-methyl-2-pyridinyl]-sulfanylmethyl]-3H-benzimidazol-5-ol
SMILESCc1c(OC(F)F)ccnc1C(S)c1nc2ccc(O)cc2[nH]1
InChIInChI=1S/C15H13F2N3O2S/c1-7-11(22-15(16)17)4-5-18-12(7)13(23)14-19-9-3-2-8(21)6-10(9)20-14/h2-6,13,15,21,23H,1H3,(H,19,20)
InChIKeyIWBBWWCZMJCEOA-UHFFFAOYSA-N
XLogP3.59
TPSA71.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-methyl-2-pyridinyl]-sulfanylmethyl]-3H-benzimidazol-5-ol?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-methyl-2-pyridinyl]-sulfanylmethyl]-3H-benzimidazol-5-ol (CID 57100595) is 2-[[4-(difluoromethoxy)-3-methyl-2-pyridinyl]-sulfanylmethyl]-3H-benzimidazol-5-ol.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-methyl-2-pyridinyl]-sulfanylmethyl]-3H-benzimidazol-5-ol?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-methyl-2-pyridinyl]-sulfanylmethyl]-3H-benzimidazol-5-ol is Cc1c(OC(F)F)ccnc1C(S)c1nc2ccc(O)cc2[nH]1.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-methyl-2-pyridinyl]-sulfanylmethyl]-3H-benzimidazol-5-ol?
The InChIKey is IWBBWWCZMJCEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O2S/c1-7-11(22-15(16)17)4-5-18-12(7)13(23)14-19-9-3-2-8(21)6-10(9)20-14/h2-6,13,15,21,23H,1H3,(H,19,20).
What are the key properties of 2-[[4-(difluoromethoxy)-3-methyl-2-pyridinyl]-sulfanylmethyl]-3H-benzimidazol-5-ol?
2-[[4-(difluoromethoxy)-3-methyl-2-pyridinyl]-sulfanylmethyl]-3H-benzimidazol-5-ol has a molecular weight of 337.35 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3-methyl-2-pyridinyl]-sulfanylmethyl]-3H-benzimidazol-5-ol is sourced from PubChem (CID 57100595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).