methyl 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate

C15H13N3O3S — CID 135550309

IUPACmethyl 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccc[nH]3)o2)cc1
InChIInChI=1S/C15H13N3O3S/c1-20-14(19)11-6-4-10(5-7-11)9-22-15-18-17-13(21-15)12-3-2-8-16-12/h2-8,16H,9H2,1H3
InChIKeyBCSWESPFYMEBON-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.14
Rot. Bonds5

About methyl 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate

methyl 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 135550309) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID135550309
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Namemethyl 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccc[nH]3)o2)cc1
InChIInChI=1S/C15H13N3O3S/c1-20-14(19)11-6-4-10(5-7-11)9-22-15-18-17-13(21-15)12-3-2-8-16-12/h2-8,16H,9H2,1H3
InChIKeyBCSWESPFYMEBON-UHFFFAOYSA-N
XLogP3.14
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 5125290
methyl 4-[[5-(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 163297322
methyl 4-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 38842983
methyl 4-[[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate
CID 7300790
methyl 4-[[[2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate
CID 7418287
methyl 2,4-dimethyl-5-[(2R)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 135881173
ethyl 4-fluoro-3-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-benzothiophene-2-carboxylate
CID 135928346
N-(4-methyl-3-sulfamoylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 135734094
N-(2-bromo-4-methylphenyl)-2-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 135783294
methyl 4-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2552749
[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32972236
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate (CID 135550309) is methyl 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(-c3ccc[nH]3)o2)cc1.
What is the InChIKey of methyl 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is BCSWESPFYMEBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-20-14(19)11-6-4-10(5-7-11)9-22-15-18-17-13(21-15)12-3-2-8-16-12/h2-8,16H,9H2,1H3.
What are the key properties of methyl 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 315.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 135550309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).