methyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate

C19H17N3O4S — CID 126181085

IUPACmethyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cn2nc(-c3ccc(C)cc3)oc2=S)c1
InChIInChI=1S/C19H17N3O4S/c1-12-6-8-13(9-7-12)17-21-22(19(27)26-17)11-16(23)20-15-5-3-4-14(10-15)18(24)25-2/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyOZXHKBATVDOSNW-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.61
Rot. Bonds5

About methyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate

methyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate (PubChem CID 126181085) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate
PubChem CID126181085
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Namemethyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cn2nc(-c3ccc(C)cc3)oc2=S)c1
InChIInChI=1S/C19H17N3O4S/c1-12-6-8-13(9-7-12)17-21-22(19(27)26-17)11-16(23)20-15-5-3-4-14(10-15)18(24)25-2/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyOZXHKBATVDOSNW-UHFFFAOYSA-N
XLogP3.61
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-iodophenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126162626
N-(2-methoxyphenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126171318
3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 12929477
3-[[2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 134046266
methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 112999894
methyl 3-[[2-(5-pyridin-4-yltetrazol-2-yl)acetyl]amino]benzoate
CID 859178
methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1153814
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[[2-[(2-aminoacetyl)amino]acetyl]amino]benzoate
CID 61254044
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126168566
methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
CID 110294957

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate (CID 126181085) is methyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)Cn2nc(-c3ccc(C)cc3)oc2=S)c1.
What is the InChIKey of methyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate?
The InChIKey is OZXHKBATVDOSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-12-6-8-13(9-7-12)17-21-22(19(27)26-17)11-16(23)20-15-5-3-4-14(10-15)18(24)25-2/h3-10H,11H2,1-2H3,(H,20,23).
What are the key properties of methyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate?
methyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate has a molecular weight of 383.43 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126181085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).