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

C16H13N3O5S — CID 1160631

IUPACmethyl 3-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccco3)o2)c1
InChIInChI=1S/C16H13N3O5S/c1-22-15(21)10-4-2-5-11(8-10)17-13(20)9-25-16-19-18-14(24-16)12-6-3-7-23-12/h2-8H,9H2,1H3,(H,17,20)
InChIKeyHKSQQURNCPHYPL-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.85
Rot. Bonds6

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

methyl 3-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1160631) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is methyl 3-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1160631
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Namemethyl 3-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccco3)o2)c1
InChIInChI=1S/C16H13N3O5S/c1-22-15(21)10-4-2-5-11(8-10)17-13(20)9-25-16-19-18-14(24-16)12-6-3-7-23-12/h2-8H,9H2,1H3,(H,17,20)
InChIKeyHKSQQURNCPHYPL-UHFFFAOYSA-N
XLogP2.85
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 829031
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 692406
N-(3-acetylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3164483
N-[4-(difluoromethoxy)-3-methoxyphenyl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 17023933
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 18171324
methyl 2-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8663207
dimethyl 5-[[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 4990658
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 1303799
N-(5-tert-butyl-2-methoxyphenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2402004
methyl 3-[[2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 99944364
propan-2-yl 3-[[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 92658719
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 8851381

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 1160631) is methyl 3-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccco3)o2)c1.
What is the InChIKey of methyl 3-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is HKSQQURNCPHYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5S/c1-22-15(21)10-4-2-5-11(8-10)17-13(20)9-25-16-19-18-14(24-16)12-6-3-7-23-12/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of methyl 3-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 3-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 359.36 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1160631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).