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

C19H15N3O3S2 — CID 2393360

IUPAC1-(1-benzofuran-2-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(Nc2nnc(SCC(=O)c3cc4ccccc4o3)s2)cc1
InChIInChI=1S/C19H15N3O3S2/c1-24-14-8-6-13(7-9-14)20-18-21-22-19(27-18)26-11-15(23)17-10-12-4-2-3-5-16(12)25-17/h2-10H,11H2,1H3,(H,20,21)
InChIKeyDQCVLEZXRGYJKV-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.01
Rot. Bonds7

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

1-(1-benzofuran-2-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2393360) has the molecular formula C19H15N3O3S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID2393360
Molecular FormulaC19H15N3O3S2
Molecular Weight397.48 g/mol
Exact Mass397.06
IUPAC Name1-(1-benzofuran-2-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCOc1ccc(Nc2nnc(SCC(=O)c3cc4ccccc4o3)s2)cc1
InChIInChI=1S/C19H15N3O3S2/c1-24-14-8-6-13(7-9-14)20-18-21-22-19(27-18)26-11-15(23)17-10-12-4-2-3-5-16(12)25-17/h2-10H,11H2,1H3,(H,20,21)
InChIKeyDQCVLEZXRGYJKV-UHFFFAOYSA-N
XLogP5.01
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1-benzofuran-2-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 2393360) is 1-(1-benzofuran-2-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1-benzofuran-2-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COc1ccc(Nc2nnc(SCC(=O)c3cc4ccccc4o3)s2)cc1.
What is the InChIKey of 1-(1-benzofuran-2-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is DQCVLEZXRGYJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S2/c1-24-14-8-6-13(7-9-14)20-18-21-22-19(27-18)26-11-15(23)17-10-12-4-2-3-5-16(12)25-17/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of 1-(1-benzofuran-2-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(1-benzofuran-2-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 397.48 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2393360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).