methyl 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate

C16H13N3O3S — CID 6539735

IUPACmethyl 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnc(-c3ccncc3)o2)c1
InChIInChI=1S/C16H13N3O3S/c1-21-15(20)13-4-2-3-11(9-13)10-23-16-19-18-14(22-16)12-5-7-17-8-6-12/h2-9H,10H2,1H3
InChIKeyHGSQVHQKPZWSOH-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.21
Rot. Bonds5

About methyl 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate

methyl 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate (PubChem CID 6539735) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is methyl 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
PubChem CID6539735
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Namemethyl 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nnc(-c3ccncc3)o2)c1
InChIInChI=1S/C16H13N3O3S/c1-21-15(20)13-4-2-3-11(9-13)10-23-16-19-18-14(22-16)12-5-7-17-8-6-12/h2-9H,10H2,1H3
InChIKeyHGSQVHQKPZWSOH-UHFFFAOYSA-N
XLogP3.21
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate (CID 6539735) is methyl 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2nnc(-c3ccncc3)o2)c1.
What is the InChIKey of methyl 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
The InChIKey is HGSQVHQKPZWSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-21-15(20)13-4-2-3-11(9-13)10-23-16-19-18-14(22-16)12-5-7-17-8-6-12/h2-9H,10H2,1H3.
What are the key properties of methyl 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate?
methyl 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate has a molecular weight of 327.37 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 6539735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).