[(5E)-5-[(E)-1-naphthalen-1-ylethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]-phenylmethanone

C27H20N4OS — CID 177444513

IUPAC[(5E)-5-[(E)-1-naphthalen-1-ylethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]-phenylmethanone
SMILESC/C(=N\N=c1\sc(C(=O)c2ccccc2)nn1-c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C27H20N4OS/c1-19(23-18-10-14-20-11-8-9-17-24(20)23)28-29-27-31(22-15-6-3-7-16-22)30-26(33-27)25(32)21-12-4-2-5-13-21/h2-18H,1H3/b28-19+,29-27+
InChIKeyOIARKEZYCAWYFW-CJJYVHHKSA-N
MW448.55 g/mol
LogP5.64
Rot. Bonds5

About [(5E)-5-[(E)-1-naphthalen-1-ylethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]-phenylmethanone

[(5E)-5-[(E)-1-naphthalen-1-ylethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]-phenylmethanone (PubChem CID 177444513) has the molecular formula C27H20N4OS and a molecular weight of 448.55 g/mol. Its IUPAC name is [(5E)-5-[(E)-1-naphthalen-1-ylethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(5E)-5-[(E)-1-naphthalen-1-ylethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]-phenylmethanone
PubChem CID177444513
Molecular FormulaC27H20N4OS
Molecular Weight448.55 g/mol
Exact Mass448.14
IUPAC Name[(5E)-5-[(E)-1-naphthalen-1-ylethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]-phenylmethanone
SMILESC/C(=N\N=c1\sc(C(=O)c2ccccc2)nn1-c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C27H20N4OS/c1-19(23-18-10-14-20-11-8-9-17-24(20)23)28-29-27-31(22-15-6-3-7-16-22)30-26(33-27)25(32)21-12-4-2-5-13-21/h2-18H,1H3/b28-19+,29-27+
InChIKeyOIARKEZYCAWYFW-CJJYVHHKSA-N
XLogP5.64
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.64
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 [(5E)-5-[(E)-1-naphthalen-1-ylethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]-phenylmethanone?
The IUPAC name of [(5E)-5-[(E)-1-naphthalen-1-ylethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]-phenylmethanone (CID 177444513) is [(5E)-5-[(E)-1-naphthalen-1-ylethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]-phenylmethanone.
What is the SMILES notation for [(5E)-5-[(E)-1-naphthalen-1-ylethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]-phenylmethanone?
The canonical SMILES for [(5E)-5-[(E)-1-naphthalen-1-ylethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]-phenylmethanone is C/C(=N\N=c1\sc(C(=O)c2ccccc2)nn1-c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of [(5E)-5-[(E)-1-naphthalen-1-ylethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]-phenylmethanone?
The InChIKey is OIARKEZYCAWYFW-CJJYVHHKSA-N. The full InChI is InChI=1S/C27H20N4OS/c1-19(23-18-10-14-20-11-8-9-17-24(20)23)28-29-27-31(22-15-6-3-7-16-22)30-26(33-27)25(32)21-12-4-2-5-13-21/h2-18H,1H3/b28-19+,29-27+.
What are the key properties of [(5E)-5-[(E)-1-naphthalen-1-ylethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]-phenylmethanone?
[(5E)-5-[(E)-1-naphthalen-1-ylethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]-phenylmethanone has a molecular weight of 448.55 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-5-[(E)-1-naphthalen-1-ylethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]-phenylmethanone is sourced from PubChem (CID 177444513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).