methyl 4-[[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]methyl]benzoate

C23H19N3O3S — CID 24957142

IUPACmethyl 4-[[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2-c2nnc(Nc3ccccc3)s2)cc1
InChIInChI=1S/C23H19N3O3S/c1-28-22(27)17-13-11-16(12-14-17)15-29-20-10-6-5-9-19(20)21-25-26-23(30-21)24-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,24,26)
InChIKeyFQTWOETXAGLNRJ-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.31
Rot. Bonds7

About methyl 4-[[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]methyl]benzoate

methyl 4-[[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]methyl]benzoate (PubChem CID 24957142) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl 4-[[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]methyl]benzoate
PubChem CID24957142
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Namemethyl 4-[[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2-c2nnc(Nc3ccccc3)s2)cc1
InChIInChI=1S/C23H19N3O3S/c1-28-22(27)17-13-11-16(12-14-17)15-29-20-10-6-5-9-19(20)21-25-26-23(30-21)24-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,24,26)
InChIKeyFQTWOETXAGLNRJ-UHFFFAOYSA-N
XLogP5.31
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]methyl]benzoate (CID 24957142) is methyl 4-[[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2-c2nnc(Nc3ccccc3)s2)cc1.
What is the InChIKey of methyl 4-[[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]methyl]benzoate?
The InChIKey is FQTWOETXAGLNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-28-22(27)17-13-11-16(12-14-17)15-29-20-10-6-5-9-19(20)21-25-26-23(30-21)24-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,24,26).
What are the key properties of methyl 4-[[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]methyl]benzoate?
methyl 4-[[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]methyl]benzoate has a molecular weight of 417.49 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]methyl]benzoate is sourced from PubChem (CID 24957142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).