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

C19H18N2O4S — CID 649349

IUPACmethyl 4-methoxy-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CSc2nnc(-c3ccc(C)cc3)o2)c1
InChIInChI=1S/C19H18N2O4S/c1-12-4-6-13(7-5-12)17-20-21-19(25-17)26-11-15-10-14(18(22)24-3)8-9-16(15)23-2/h4-10H,11H2,1-3H3
InChIKeyCWGJJGLZRSZJSY-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.13
Rot. Bonds6

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

methyl 4-methoxy-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 649349) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl 4-methoxy-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID649349
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Namemethyl 4-methoxy-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(CSc2nnc(-c3ccc(C)cc3)o2)c1
InChIInChI=1S/C19H18N2O4S/c1-12-4-6-13(7-5-12)17-20-21-19(25-17)26-11-15-10-14(18(22)24-3)8-9-16(15)23-2/h4-10H,11H2,1-3H3
InChIKeyCWGJJGLZRSZJSY-UHFFFAOYSA-N
XLogP4.13
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-methoxy-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (CID 649349) is methyl 4-methoxy-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-methoxy-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-methoxy-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(OC)c(CSc2nnc(-c3ccc(C)cc3)o2)c1.
What is the InChIKey of methyl 4-methoxy-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is CWGJJGLZRSZJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-12-4-6-13(7-5-12)17-20-21-19(25-17)26-11-15-10-14(18(22)24-3)8-9-16(15)23-2/h4-10H,11H2,1-3H3.
What are the key properties of methyl 4-methoxy-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-methoxy-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 370.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 649349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).