1-(1-benzofuran-2-yl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C20H17N3O2S2 — CID 2339967

IUPAC1-(1-benzofuran-2-yl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(Nc2nnc(SCC(=O)c3cc4ccccc4o3)s2)cc1C
InChIInChI=1S/C20H17N3O2S2/c1-12-7-8-15(9-13(12)2)21-19-22-23-20(27-19)26-11-16(24)18-10-14-5-3-4-6-17(14)25-18/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyXWZZZBOFISSXCW-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.62
Rot. Bonds6

About 1-(1-benzofuran-2-yl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(1-benzofuran-2-yl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2339967) has the molecular formula C20H17N3O2S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID2339967
Molecular FormulaC20H17N3O2S2
Molecular Weight395.51 g/mol
Exact Mass395.08
IUPAC Name1-(1-benzofuran-2-yl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(Nc2nnc(SCC(=O)c3cc4ccccc4o3)s2)cc1C
InChIInChI=1S/C20H17N3O2S2/c1-12-7-8-15(9-13(12)2)21-19-22-23-20(27-19)26-11-16(24)18-10-14-5-3-4-6-17(14)25-18/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyXWZZZBOFISSXCW-UHFFFAOYSA-N
XLogP5.62
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 2339967) is 1-(1-benzofuran-2-yl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is Cc1ccc(Nc2nnc(SCC(=O)c3cc4ccccc4o3)s2)cc1C.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is XWZZZBOFISSXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S2/c1-12-7-8-15(9-13(12)2)21-19-22-23-20(27-19)26-11-16(24)18-10-14-5-3-4-6-17(14)25-18/h3-10H,11H2,1-2H3,(H,21,22).
What are the key properties of 1-(1-benzofuran-2-yl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(1-benzofuran-2-yl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 395.51 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2339967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).