methyl 4-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate

C18H15N3O4S — CID 7577907

IUPACmethyl 4-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3SC)o2)cc1
InChIInChI=1S/C18H15N3O4S/c1-24-17(23)12-9-7-11(8-10-12)15(22)19-18-21-20-16(25-18)13-5-3-4-6-14(13)26-2/h3-10H,1-2H3,(H,19,21,22)
InChIKeyWSOCORHMOSZSNO-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.50
Rot. Bonds5

About methyl 4-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate

methyl 4-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate (PubChem CID 7577907) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is methyl 4-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
PubChem CID7577907
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Namemethyl 4-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3SC)o2)cc1
InChIInChI=1S/C18H15N3O4S/c1-24-17(23)12-9-7-11(8-10-12)15(22)19-18-21-20-16(25-18)13-5-3-4-6-14(13)26-2/h3-10H,1-2H3,(H,19,21,22)
InChIKeyWSOCORHMOSZSNO-UHFFFAOYSA-N
XLogP3.50
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate with MolForge

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Related Compounds

4-[bis(2-methoxyethyl)sulfamoyl]-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41028039
2-fluoro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7577911
4-[bis(2-methylpropyl)sulfamoyl]-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41027946
N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzamide
CID 7294988
4-[ethyl(phenyl)sulfamoyl]-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 18576949
5-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide
CID 7294998
4-(2-methylpiperidin-1-yl)sulfonyl-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43977165
methyl 4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate
CID 43972665
N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-3-phenylprop-2-enamide
CID 71962543
2-(1,3-dioxoisoindol-2-yl)-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 7577904
2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide
CID 7295014
2-methylsulfanyl-N-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 7565083

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate (CID 7577907) is methyl 4-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3SC)o2)cc1.
What is the InChIKey of methyl 4-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?
The InChIKey is WSOCORHMOSZSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-24-17(23)12-9-7-11(8-10-12)15(22)19-18-21-20-16(25-18)13-5-3-4-6-14(13)26-2/h3-10H,1-2H3,(H,19,21,22).
What are the key properties of methyl 4-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate?
methyl 4-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate has a molecular weight of 369.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 7577907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).