1-[(5Z)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone

C20H17ClN4OS — CID 139236940

IUPAC1-[(5Z)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(Cl)cc2)/c(=N/N=C2\CCCc3ccccc32)s1
InChIInChI=1S/C20H17ClN4OS/c1-13(26)19-24-25(16-11-9-15(21)10-12-16)20(27-19)23-22-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-12H,4,6,8H2,1H3/b22-18+,23-20-
InChIKeyKVJBYWUWLJCWBF-KFFDWAPMSA-N
MW396.90 g/mol
LogP4.43
Rot. Bonds3

About 1-[(5Z)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone

1-[(5Z)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone (PubChem CID 139236940) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 1-[(5Z)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(5Z)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone
PubChem CID139236940
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name1-[(5Z)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(Cl)cc2)/c(=N/N=C2\CCCc3ccccc32)s1
InChIInChI=1S/C20H17ClN4OS/c1-13(26)19-24-25(16-11-9-15(21)10-12-16)20(27-19)23-22-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-12H,4,6,8H2,1H3/b22-18+,23-20-
InChIKeyKVJBYWUWLJCWBF-KFFDWAPMSA-N
XLogP4.43
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone?
The IUPAC name of 1-[(5Z)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone (CID 139236940) is 1-[(5Z)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone.
What is the SMILES notation for 1-[(5Z)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone?
The canonical SMILES for 1-[(5Z)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone is CC(=O)c1nn(-c2ccc(Cl)cc2)/c(=N/N=C2\CCCc3ccccc32)s1.
What is the InChIKey of 1-[(5Z)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone?
The InChIKey is KVJBYWUWLJCWBF-KFFDWAPMSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-13(26)19-24-25(16-11-9-15(21)10-12-16)20(27-19)23-22-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-12H,4,6,8H2,1H3/b22-18+,23-20-.
What are the key properties of 1-[(5Z)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone?
1-[(5Z)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone has a molecular weight of 396.90 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-4-(4-chlorophenyl)-5-[(E)-3,4-dihydro-2H-naphthalen-1-ylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone is sourced from PubChem (CID 139236940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).