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

C17H12Cl2N2O4S — CID 1208614

IUPAC4-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnc(COc3ccc(Cl)cc3Cl)o2)cc1
InChIInChI=1S/C17H12Cl2N2O4S/c18-12-5-6-14(13(19)7-12)24-8-15-20-21-17(25-15)26-9-10-1-3-11(4-2-10)16(22)23/h1-7H,8-9H2,(H,22,23)
InChIKeyYXEQVFLGSOQPJN-UHFFFAOYSA-N
MW411.27 g/mol
LogP4.95
Rot. Bonds7

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

4-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 1208614) has the molecular formula C17H12Cl2N2O4S and a molecular weight of 411.27 g/mol. Its IUPAC name is 4-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
PubChem CID1208614
Molecular FormulaC17H12Cl2N2O4S
Molecular Weight411.27 g/mol
Exact Mass409.99
IUPAC Name4-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnc(COc3ccc(Cl)cc3Cl)o2)cc1
InChIInChI=1S/C17H12Cl2N2O4S/c18-12-5-6-14(13(19)7-12)24-8-15-20-21-17(25-15)26-9-10-1-3-11(4-2-10)16(22)23/h1-7H,8-9H2,(H,22,23)
InChIKeyYXEQVFLGSOQPJN-UHFFFAOYSA-N
XLogP4.95
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid (CID 1208614) is 4-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nnc(COc3ccc(Cl)cc3Cl)o2)cc1.
What is the InChIKey of 4-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is YXEQVFLGSOQPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O4S/c18-12-5-6-14(13(19)7-12)24-8-15-20-21-17(25-15)26-9-10-1-3-11(4-2-10)16(22)23/h1-7H,8-9H2,(H,22,23).
What are the key properties of 4-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
4-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 411.27 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 1208614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).