(5Z)-N,4-diphenyl-5-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3,4-thiadiazole-2-carboxamide

C21H16N6OS — CID 177394230

IUPAC(5Z)-N,4-diphenyl-5-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nn(-c2ccccc2)/c(=N/N=C/c2cccnc2)s1
InChIInChI=1S/C21H16N6OS/c28-19(24-17-9-3-1-4-10-17)20-26-27(18-11-5-2-6-12-18)21(29-20)25-23-15-16-8-7-13-22-14-16/h1-15H,(H,24,28)/b23-15+,25-21-
InChIKeyVKTHBDJFERYTOC-FILYLRKESA-N
MW400.47 g/mol
LogP3.52
Rot. Bonds5

About (5Z)-N,4-diphenyl-5-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3,4-thiadiazole-2-carboxamide

(5Z)-N,4-diphenyl-5-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 177394230) has the molecular formula C21H16N6OS and a molecular weight of 400.47 g/mol. Its IUPAC name is (5Z)-N,4-diphenyl-5-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name(5Z)-N,4-diphenyl-5-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3,4-thiadiazole-2-carboxamide
PubChem CID177394230
Molecular FormulaC21H16N6OS
Molecular Weight400.47 g/mol
Exact Mass400.11
IUPAC Name(5Z)-N,4-diphenyl-5-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nn(-c2ccccc2)/c(=N/N=C/c2cccnc2)s1
InChIInChI=1S/C21H16N6OS/c28-19(24-17-9-3-1-4-10-17)20-26-27(18-11-5-2-6-12-18)21(29-20)25-23-15-16-8-7-13-22-14-16/h1-15H,(H,24,28)/b23-15+,25-21-
InChIKeyVKTHBDJFERYTOC-FILYLRKESA-N
XLogP3.52
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N,4-diphenyl-5-phenylimino-1,3,4-thiadiazole-2-carboxamide
CID 15832223
1,5-diphenyl-N-[(Z)-pyridin-3-ylmethylideneamino]-1,2,4-triazole-3-carboxamide
CID 29227850
1-phenyl-N-[(E)-pyridin-3-ylmethylideneamino]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110527620
2-[(2Z,5S)-4-oxo-2-[(Z)-pyridin-3-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 136896522
1-[(5E)-4-(4-fluorophenyl)-5-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-1,3,4-thiadiazol-2-yl]ethanone
CID 6524953
1-[5-(benzylidenehydrazinylidene)-4-(2,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]ethanone
CID 4152705
N-[(Z)-pyridin-3-ylmethylideneamino]aniline
CID 5375484
1-phenyl-3-propan-2-yl-N-pyridin-3-ylpyrazole-5-carboxamide
CID 52898817
5-methyl-1-phenyl-N-pyridin-3-ylpyrazole-4-carboxamide
CID 17464539
N-(4-fluorophenyl)-1-phenyl-5-pyridin-3-ylpyrazole-3-carboxamide
CID 53067679
N-(4-bromophenyl)-5-phenyl-1-pyridin-3-yl-1,2,4-triazole-3-carboxamide
CID 11647434
2-(pyridin-3-ylmethylideneamino)acetic acid
CID 45082526

Frequently Asked Questions

What is the IUPAC name of (5Z)-N,4-diphenyl-5-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of (5Z)-N,4-diphenyl-5-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3,4-thiadiazole-2-carboxamide (CID 177394230) is (5Z)-N,4-diphenyl-5-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for (5Z)-N,4-diphenyl-5-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for (5Z)-N,4-diphenyl-5-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccccc1)c1nn(-c2ccccc2)/c(=N/N=C/c2cccnc2)s1.
What is the InChIKey of (5Z)-N,4-diphenyl-5-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VKTHBDJFERYTOC-FILYLRKESA-N. The full InChI is InChI=1S/C21H16N6OS/c28-19(24-17-9-3-1-4-10-17)20-26-27(18-11-5-2-6-12-18)21(29-20)25-23-15-16-8-7-13-22-14-16/h1-15H,(H,24,28)/b23-15+,25-21-.
What are the key properties of (5Z)-N,4-diphenyl-5-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3,4-thiadiazole-2-carboxamide?
(5Z)-N,4-diphenyl-5-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 400.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-N,4-diphenyl-5-[(E)-pyridin-3-ylmethylidenehydrazinylidene]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 177394230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).