4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one

C19H16N5O2S+ — CID 10339561

IUPAC4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESCc1ccc(/C=N/Nc2nc(-c3c(=O)o[nH][n+]3-c3ccccc3)cs2)cc1
InChIInChI=1S/C19H15N5O2S/c1-13-7-9-14(10-8-13)11-20-22-19-21-16(12-27-19)17-18(25)26-23-24(17)15-5-3-2-4-6-15/h2-12H,1H3,(H-,21,22,23,25)/p+1/b20-11+
InChIKeyNYOMCLDHVLMNBI-RGVLZGJSSA-O
MW378.44 g/mol
LogP3.12
Rot. Bonds5

About 4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one

4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one (PubChem CID 10339561) has the molecular formula C19H16N5O2S+ and a molecular weight of 378.44 g/mol. Its IUPAC name is 4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one
PubChem CID10339561
Molecular FormulaC19H16N5O2S+
Molecular Weight378.44 g/mol
Exact Mass378.10
IUPAC Name4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESCc1ccc(/C=N/Nc2nc(-c3c(=O)o[nH][n+]3-c3ccccc3)cs2)cc1
InChIInChI=1S/C19H15N5O2S/c1-13-7-9-14(10-8-13)11-20-22-19-21-16(12-27-19)17-18(25)26-23-24(17)15-5-3-2-4-6-15/h2-12H,1H3,(H-,21,22,23,25)/p+1/b20-11+
InChIKeyNYOMCLDHVLMNBI-RGVLZGJSSA-O
XLogP3.12
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-2H-oxadiazol-3-ium-5-one
CID 10386949
4-(2-methyl-1,3-thiazol-4-yl)-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 10106608
4-(4-fluorophenyl)-N-[(Z)-(4-methylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6004442
4-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate
CID 10067270
3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate
CID 10092800
N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 44789214
N-[(4-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579078
4-(3-methoxyphenyl)-N-[(Z)-(4-methylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110537463
4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 135501477
N-[(E)-benzylideneamino]-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine
CID 11393768
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 42336469
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 3295773

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one (CID 10339561) is 4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one is Cc1ccc(/C=N/Nc2nc(-c3c(=O)o[nH][n+]3-c3ccccc3)cs2)cc1.
What is the InChIKey of 4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is NYOMCLDHVLMNBI-RGVLZGJSSA-O. The full InChI is InChI=1S/C19H15N5O2S/c1-13-7-9-14(10-8-13)11-20-22-19-21-16(12-27-19)17-18(25)26-23-24(17)15-5-3-2-4-6-15/h2-12H,1H3,(H-,21,22,23,25)/p+1/b20-11+.
What are the key properties of 4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 378.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 10339561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).