1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-7-phenylheptan-1-one

C19H20N2O2S — CID 24950524

IUPAC1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-7-phenylheptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1nnc(-c2ccco2)s1
InChIInChI=1S/C19H20N2O2S/c22-16(18-20-21-19(24-18)17-13-8-14-23-17)12-7-2-1-4-9-15-10-5-3-6-11-15/h3,5-6,8,10-11,13-14H,1-2,4,7,9,12H2
InChIKeyCLZMSEHWSJFOKL-UHFFFAOYSA-N
MW340.45 g/mol
LogP5.17
Rot. Bonds9

About 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-7-phenylheptan-1-one

1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-7-phenylheptan-1-one (PubChem CID 24950524) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-7-phenylheptan-1-one.

Molecular Properties

Compound Name1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-7-phenylheptan-1-one
PubChem CID24950524
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-7-phenylheptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1nnc(-c2ccco2)s1
InChIInChI=1S/C19H20N2O2S/c22-16(18-20-21-19(24-18)17-13-8-14-23-17)12-7-2-1-4-9-15-10-5-3-6-11-15/h3,5-6,8,10-11,13-14H,1-2,4,7,9,12H2
InChIKeyCLZMSEHWSJFOKL-UHFFFAOYSA-N
XLogP5.17
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-7-phenylheptan-1-one?
The IUPAC name of 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-7-phenylheptan-1-one (CID 24950524) is 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-7-phenylheptan-1-one.
What is the SMILES notation for 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-7-phenylheptan-1-one?
The canonical SMILES for 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-7-phenylheptan-1-one is O=C(CCCCCCc1ccccc1)c1nnc(-c2ccco2)s1.
What is the InChIKey of 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-7-phenylheptan-1-one?
The InChIKey is CLZMSEHWSJFOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c22-16(18-20-21-19(24-18)17-13-8-14-23-17)12-7-2-1-4-9-15-10-5-3-6-11-15/h3,5-6,8,10-11,13-14H,1-2,4,7,9,12H2.
What are the key properties of 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-7-phenylheptan-1-one?
1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-7-phenylheptan-1-one has a molecular weight of 340.45 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-7-phenylheptan-1-one is sourced from PubChem (CID 24950524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).