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

C27H20N4OS — CID 177475365

IUPACnaphthalen-2-yl-[(5E)-4-phenyl-5-[(E)-1-phenylethylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]methanone
SMILESC/C(=N\N=c1\sc(C(=O)c2ccc3ccccc3c2)nn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C27H20N4OS/c1-19(20-10-4-2-5-11-20)28-29-27-31(24-14-6-3-7-15-24)30-26(33-27)25(32)23-17-16-21-12-8-9-13-22(21)18-23/h2-18H,1H3/b28-19+,29-27+
InChIKeyZTYGFKGCMLCEJO-CJJYVHHKSA-N
MW448.55 g/mol
LogP5.64
Rot. Bonds5

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

naphthalen-2-yl-[(5E)-4-phenyl-5-[(E)-1-phenylethylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]methanone (PubChem CID 177475365) has the molecular formula C27H20N4OS and a molecular weight of 448.55 g/mol. Its IUPAC name is naphthalen-2-yl-[(5E)-4-phenyl-5-[(E)-1-phenylethylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]methanone.

Molecular Properties

Compound Namenaphthalen-2-yl-[(5E)-4-phenyl-5-[(E)-1-phenylethylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]methanone
PubChem CID177475365
Molecular FormulaC27H20N4OS
Molecular Weight448.55 g/mol
Exact Mass448.14
IUPAC Namenaphthalen-2-yl-[(5E)-4-phenyl-5-[(E)-1-phenylethylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]methanone
SMILESC/C(=N\N=c1\sc(C(=O)c2ccc3ccccc3c2)nn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C27H20N4OS/c1-19(20-10-4-2-5-11-20)28-29-27-31(24-14-6-3-7-15-24)30-26(33-27)25(32)23-17-16-21-12-8-9-13-22(21)18-23/h2-18H,1H3/b28-19+,29-27+
InChIKeyZTYGFKGCMLCEJO-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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Related Compounds

[(5E)-5-[(E)-1-naphthalen-1-ylethylidenehydrazinylidene]-4-phenyl-1,3,4-thiadiazol-2-yl]-phenylmethanone
CID 177444513
naphthalen-2-yl-[(5E)-4-phenyl-5-(phenylhydrazinylidene)-1,3,4-thiadiazol-2-yl]methanone
CID 100932782
(E)-5-(furan-2-ylmethyl)-3-phenyl-N-[(E)-1-phenylethylideneamino]-1,3,4-thiadiazol-2-imine
CID 177489873
[5-but-2-en-2-ylimino-4-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanone
CID 142663103
naphthalen-2-yl(phenyl)(113C)methanone
CID 101359138
4-[[4-[C-methyl-N-[[5-(4-methylphenyl)-3-phenyl-1,3,4-thiadiazol-2-ylidene]amino]carbonimidoyl]phenyl]diazenyl]benzene-1,3-diol
CID 137228425
[5-benzoyl-3-(3-bromophenyl)-1,3,4-thiadiazol-2-ylidene]cyanamide
CID 26598836
dinaphthalen-2-ylmethanone
CID 10945915
(1-phenylethylideneamino) naphthalene-2-carboxylate
CID 76708666
N,5-dimethyl-N-naphthalen-2-yl-1-phenylpyrazole-3-carboxamide
CID 55757695
[(E)-1-naphthalen-2-ylethylideneamino] benzoate
CID 18602824
3-(4-methoxyphenyl)-1-phenyl-N-(1-phenylethylideneamino)pyrazole-5-carboxamide
CID 3431104

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl-[(5E)-4-phenyl-5-[(E)-1-phenylethylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]methanone?
The IUPAC name of naphthalen-2-yl-[(5E)-4-phenyl-5-[(E)-1-phenylethylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]methanone (CID 177475365) is naphthalen-2-yl-[(5E)-4-phenyl-5-[(E)-1-phenylethylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]methanone.
What is the SMILES notation for naphthalen-2-yl-[(5E)-4-phenyl-5-[(E)-1-phenylethylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]methanone?
The canonical SMILES for naphthalen-2-yl-[(5E)-4-phenyl-5-[(E)-1-phenylethylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]methanone is C/C(=N\N=c1\sc(C(=O)c2ccc3ccccc3c2)nn1-c1ccccc1)c1ccccc1.
What is the InChIKey of naphthalen-2-yl-[(5E)-4-phenyl-5-[(E)-1-phenylethylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]methanone?
The InChIKey is ZTYGFKGCMLCEJO-CJJYVHHKSA-N. The full InChI is InChI=1S/C27H20N4OS/c1-19(20-10-4-2-5-11-20)28-29-27-31(24-14-6-3-7-15-24)30-26(33-27)25(32)23-17-16-21-12-8-9-13-22(21)18-23/h2-18H,1H3/b28-19+,29-27+.
What are the key properties of naphthalen-2-yl-[(5E)-4-phenyl-5-[(E)-1-phenylethylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]methanone?
naphthalen-2-yl-[(5E)-4-phenyl-5-[(E)-1-phenylethylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]methanone 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 naphthalen-2-yl-[(5E)-4-phenyl-5-[(E)-1-phenylethylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]methanone is sourced from PubChem (CID 177475365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).