benzoic acid;2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenol

C20H17N3O3S — CID 19098797

IUPACbenzoic acid;2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenol
SMILESO=C(O)c1ccccc1.Oc1ccccc1CSc1nc2ccncc2[nH]1
InChIInChI=1S/C13H11N3OS.C7H6O2/c17-12-4-2-1-3-9(12)8-18-13-15-10-5-6-14-7-11(10)16-13;8-7(9)6-4-2-1-3-5-6/h1-7,17H,8H2,(H,15,16);1-5H,(H,8,9)
InChIKeyXCRCSGCNMILXIS-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.34
Rot. Bonds4

About benzoic acid;2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenol

benzoic acid;2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenol (PubChem CID 19098797) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is benzoic acid;2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenol.

Molecular Properties

Compound Namebenzoic acid;2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenol
PubChem CID19098797
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Namebenzoic acid;2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenol
SMILESO=C(O)c1ccccc1.Oc1ccccc1CSc1nc2ccncc2[nH]1
InChIInChI=1S/C13H11N3OS.C7H6O2/c17-12-4-2-1-3-9(12)8-18-13-15-10-5-6-14-7-11(10)16-13;8-7(9)6-4-2-1-3-5-6/h1-7,17H,8H2,(H,15,16);1-5H,(H,8,9)
InChIKeyXCRCSGCNMILXIS-UHFFFAOYSA-N
XLogP4.34
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenol?
The IUPAC name of benzoic acid;2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenol (CID 19098797) is benzoic acid;2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenol.
What is the SMILES notation for benzoic acid;2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenol?
The canonical SMILES for benzoic acid;2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenol is O=C(O)c1ccccc1.Oc1ccccc1CSc1nc2ccncc2[nH]1.
What is the InChIKey of benzoic acid;2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenol?
The InChIKey is XCRCSGCNMILXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS.C7H6O2/c17-12-4-2-1-3-9(12)8-18-13-15-10-5-6-14-7-11(10)16-13;8-7(9)6-4-2-1-3-5-6/h1-7,17H,8H2,(H,15,16);1-5H,(H,8,9).
What are the key properties of benzoic acid;2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenol?
benzoic acid;2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenol has a molecular weight of 379.44 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)phenol is sourced from PubChem (CID 19098797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).