1-[(5E)-4-(4-fluorophenyl)-5-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone

C18H15FN4OS — CID 6524953

IUPAC1-[(5E)-4-(4-fluorophenyl)-5-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(F)cc2)/c(=N\N=C/c2ccc(C)cc2)s1
InChIInChI=1S/C18H15FN4OS/c1-12-3-5-14(6-4-12)11-20-21-18-23(22-17(25-18)13(2)24)16-9-7-15(19)8-10-16/h3-11H,1-2H3/b20-11-,21-18+
InChIKeyMWUSRPNOCLYZJE-LUDMLUFLSA-N
MW354.41 g/mol
LogP3.52
Rot. Bonds4

About 1-[(5E)-4-(4-fluorophenyl)-5-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone

1-[(5E)-4-(4-fluorophenyl)-5-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone (PubChem CID 6524953) has the molecular formula C18H15FN4OS and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[(5E)-4-(4-fluorophenyl)-5-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(5E)-4-(4-fluorophenyl)-5-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone
PubChem CID6524953
Molecular FormulaC18H15FN4OS
Molecular Weight354.41 g/mol
Exact Mass354.10
IUPAC Name1-[(5E)-4-(4-fluorophenyl)-5-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(F)cc2)/c(=N\N=C/c2ccc(C)cc2)s1
InChIInChI=1S/C18H15FN4OS/c1-12-3-5-14(6-4-12)11-20-21-18-23(22-17(25-18)13(2)24)16-9-7-15(19)8-10-16/h3-11H,1-2H3/b20-11-,21-18+
InChIKeyMWUSRPNOCLYZJE-LUDMLUFLSA-N
XLogP3.52
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.52
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-[(5E)-4-(4-fluorophenyl)-5-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone?
The IUPAC name of 1-[(5E)-4-(4-fluorophenyl)-5-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone (CID 6524953) is 1-[(5E)-4-(4-fluorophenyl)-5-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone.
What is the SMILES notation for 1-[(5E)-4-(4-fluorophenyl)-5-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone?
The canonical SMILES for 1-[(5E)-4-(4-fluorophenyl)-5-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone is CC(=O)c1nn(-c2ccc(F)cc2)/c(=N\N=C/c2ccc(C)cc2)s1.
What is the InChIKey of 1-[(5E)-4-(4-fluorophenyl)-5-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone?
The InChIKey is MWUSRPNOCLYZJE-LUDMLUFLSA-N. The full InChI is InChI=1S/C18H15FN4OS/c1-12-3-5-14(6-4-12)11-20-21-18-23(22-17(25-18)13(2)24)16-9-7-15(19)8-10-16/h3-11H,1-2H3/b20-11-,21-18+.
What are the key properties of 1-[(5E)-4-(4-fluorophenyl)-5-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone?
1-[(5E)-4-(4-fluorophenyl)-5-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone has a molecular weight of 354.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5E)-4-(4-fluorophenyl)-5-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone is sourced from PubChem (CID 6524953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).