4-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate

C18H13N5O2S — CID 10067270

IUPAC4-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate
SMILES[O-]c1on[n+](-c2ccccc2)c1-c1csc(N/N=C/c2ccccc2)n1
InChIInChI=1S/C18H13N5O2S/c24-17-16(23(22-25-17)14-9-5-2-6-10-14)15-12-26-18(20-15)21-19-11-13-7-3-1-4-8-13/h1-12H,(H-,20,21,22,24)/b19-11+
InChIKeyCZYWQCTVOKGAML-YBFXNURJSA-N
MW363.40 g/mol
LogP2.59
Rot. Bonds5

About 4-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate

4-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 10067270) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is 4-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate
PubChem CID10067270
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC Name4-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate
SMILES[O-]c1on[n+](-c2ccccc2)c1-c1csc(N/N=C/c2ccccc2)n1
InChIInChI=1S/C18H13N5O2S/c24-17-16(23(22-25-17)14-9-5-2-6-10-14)15-12-26-18(20-15)21-19-11-13-7-3-1-4-8-13/h1-12H,(H-,20,21,22,24)/b19-11+
InChIKeyCZYWQCTVOKGAML-YBFXNURJSA-N
XLogP2.59
TPSA90.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.59
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyphenyl)-4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]oxadiazol-3-ium-5-olate
CID 10092800
4-[2-[(2E)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate
CID 10647801
N-[(E)-benzylideneamino]-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine
CID 11393768
4-[2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 10339561
N-[(4-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579078
N-(benzylideneamino)-4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-amine
CID 2745608
4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 135501477
[4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid
CID 168576674
N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 44789214
N-[(E)-(4-bromophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 146050746
5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 168577394
4-[(Z)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoate
CID 7822015

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate (CID 10067270) is 4-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate is [O-]c1on[n+](-c2ccccc2)c1-c1csc(N/N=C/c2ccccc2)n1.
What is the InChIKey of 4-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is CZYWQCTVOKGAML-YBFXNURJSA-N. The full InChI is InChI=1S/C18H13N5O2S/c24-17-16(23(22-25-17)14-9-5-2-6-10-14)15-12-26-18(20-15)21-19-11-13-7-3-1-4-8-13/h1-12H,(H-,20,21,22,24)/b19-11+.
What are the key properties of 4-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate?
4-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 363.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 10067270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).