4-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid

C19H18N2O4S — CID 1151486

IUPAC4-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESCCc1ccc(OCc2nnc(SCc3ccc(C(=O)O)cc3)o2)cc1
InChIInChI=1S/C19H18N2O4S/c1-2-13-5-9-16(10-6-13)24-11-17-20-21-19(25-17)26-12-14-3-7-15(8-4-14)18(22)23/h3-10H,2,11-12H2,1H3,(H,22,23)
InChIKeyMFVHXIJQHUEMER-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.20
Rot. Bonds8

About 4-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid

4-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 1151486) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 4-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
PubChem CID1151486
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name4-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESCCc1ccc(OCc2nnc(SCc3ccc(C(=O)O)cc3)o2)cc1
InChIInChI=1S/C19H18N2O4S/c1-2-13-5-9-16(10-6-13)24-11-17-20-21-19(25-17)26-12-14-3-7-15(8-4-14)18(22)23/h3-10H,2,11-12H2,1H3,(H,22,23)
InChIKeyMFVHXIJQHUEMER-UHFFFAOYSA-N
XLogP4.20
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

2-{[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]thio}-1-phenylethanone
CID 2222060
1-p-Tolyl-2-(5-m-tolyloxymethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
CID 648640
4-Methoxy-3-(5-phenoxymethyl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-benzoic acid methyl ester
CID 654156
Cambridge id 6454355
CID 1208614
4-({[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]thio}methyl)benzoic acid
CID 1249764
3-({[5-(Phenoxymethyl)-1,3,4-oxadiazol-2-yl]thio}methyl)benzoic acid
CID 2221957
S-[5-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-1,3,4-oxadiazol-2-yl] benzenecarbothioate
CID 162643633
2-(5-(Naphthalen-2-yloxy)methyl)-1,3,4-oxadiazol-2-ylthio)-1-p-tolylethanone, 5
CID 1151523
1-Phenyl-2-(5-m-tolyloxymethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
CID 644456
4-Methoxy-3-[5-(4-methoxy-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-benzoic acid methyl ester
CID 647586
2-[5-(3,5-Dimethyl-phenoxymethyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-phenyl-ethanone
CID 647838
4-Methoxy-3-(5-m-tolyloxymethyl-[1,3,4]oxadiazol-2-ylsulfanylmethyl)-benzoic acid methyl ester
CID 649574

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid (CID 1151486) is 4-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid is CCc1ccc(OCc2nnc(SCc3ccc(C(=O)O)cc3)o2)cc1.
What is the InChIKey of 4-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is MFVHXIJQHUEMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-2-13-5-9-16(10-6-13)24-11-17-20-21-19(25-17)26-12-14-3-7-15(8-4-14)18(22)23/h3-10H,2,11-12H2,1H3,(H,22,23).
What are the key properties of 4-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
4-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 370.43 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 1151486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).