4-[(2Z)-2-(dimethylcarbamoylimino)-4,5-bis(phenylimino)-1,3-thiazolidin-3-yl]-N-hydroxybenzeneamine oxide

C24H22N6O3S — CID 20844068

IUPAC4-[(2Z)-2-(dimethylcarbamoylimino)-4,5-bis(phenylimino)-1,3-thiazolidin-3-yl]-N-hydroxybenzeneamine oxide
SMILESCN(C)C(=O)/N=C1\SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C24H22N6O3S/c1-28(2)23(31)27-24-29(19-13-15-20(16-14-19)30(32)33)21(25-17-9-5-3-6-10-17)22(34-24)26-18-11-7-4-8-12-18/h3-16,30,32H,1-2H3/b25-21+,26-22-,27-24-
InChIKeyMGRKGQDEXAGEFV-NVVCTSCSSA-N
MW474.55 g/mol
LogP4.14
Rot. Bonds4

About 4-[(2Z)-2-(dimethylcarbamoylimino)-4,5-bis(phenylimino)-1,3-thiazolidin-3-yl]-N-hydroxybenzeneamine oxide

4-[(2Z)-2-(dimethylcarbamoylimino)-4,5-bis(phenylimino)-1,3-thiazolidin-3-yl]-N-hydroxybenzeneamine oxide (PubChem CID 20844068) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is 4-[(2Z)-2-(dimethylcarbamoylimino)-4,5-bis(phenylimino)-1,3-thiazolidin-3-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[(2Z)-2-(dimethylcarbamoylimino)-4,5-bis(phenylimino)-1,3-thiazolidin-3-yl]-N-hydroxybenzeneamine oxide
PubChem CID20844068
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC Name4-[(2Z)-2-(dimethylcarbamoylimino)-4,5-bis(phenylimino)-1,3-thiazolidin-3-yl]-N-hydroxybenzeneamine oxide
SMILESCN(C)C(=O)/N=C1\SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C24H22N6O3S/c1-28(2)23(31)27-24-29(19-13-15-20(16-14-19)30(32)33)21(25-17-9-5-3-6-10-17)22(34-24)26-18-11-7-4-8-12-18/h3-16,30,32H,1-2H3/b25-21+,26-22-,27-24-
InChIKeyMGRKGQDEXAGEFV-NVVCTSCSSA-N
XLogP4.14
TPSA108.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 54.14
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'}

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Related Compounds

methyl (NZ)-N'-phenyl-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate
CID 11839834
methyl (NE)-N'-[(E)-benzylideneamino]-N-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]carbamimidothioate
CID 22307062
2-[(Z)-[(E)-[3-(4-fluorophenyl)-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenol
CID 135789765
3-[(Z)-C-methyl-N-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]amino]carbonimidoyl]chromen-2-one
CID 6259368
2-N-(cinnamylideneamino)-4-N,5-N,3-triphenyl-1,3-thiazolidine-2,4,5-triimine
CID 4139929
4-[(E)-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzene-1,3-diol
CID 135789763
1-N,3-N,2-triphenylisoindole-1,3-diimine
CID 10785572
3-phenyl-5-(4-phenyldiazenylphenyl)imino-2-sulfanylidene-1,3-thiazolidin-4-one
CID 132560313
N-methyl-2-[(5R)-4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 1384539
(2Z)-2-(2-morpholin-4-ylcyclopent-2-en-1-ylidene)-4-N,5-N,3-triphenyl-1,3-thiazolidine-4,5-diimine
CID 3005095
ethyl (2Z)-2-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)acetate
CID 102361310
N-hydroxy-4-(1-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzeneamine oxide
CID 163168750

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-(dimethylcarbamoylimino)-4,5-bis(phenylimino)-1,3-thiazolidin-3-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[(2Z)-2-(dimethylcarbamoylimino)-4,5-bis(phenylimino)-1,3-thiazolidin-3-yl]-N-hydroxybenzeneamine oxide (CID 20844068) is 4-[(2Z)-2-(dimethylcarbamoylimino)-4,5-bis(phenylimino)-1,3-thiazolidin-3-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[(2Z)-2-(dimethylcarbamoylimino)-4,5-bis(phenylimino)-1,3-thiazolidin-3-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[(2Z)-2-(dimethylcarbamoylimino)-4,5-bis(phenylimino)-1,3-thiazolidin-3-yl]-N-hydroxybenzeneamine oxide is CN(C)C(=O)/N=C1\SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccc([NH+]([O-])O)cc1.
What is the InChIKey of 4-[(2Z)-2-(dimethylcarbamoylimino)-4,5-bis(phenylimino)-1,3-thiazolidin-3-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is MGRKGQDEXAGEFV-NVVCTSCSSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-28(2)23(31)27-24-29(19-13-15-20(16-14-19)30(32)33)21(25-17-9-5-3-6-10-17)22(34-24)26-18-11-7-4-8-12-18/h3-16,30,32H,1-2H3/b25-21+,26-22-,27-24-.
What are the key properties of 4-[(2Z)-2-(dimethylcarbamoylimino)-4,5-bis(phenylimino)-1,3-thiazolidin-3-yl]-N-hydroxybenzeneamine oxide?
4-[(2Z)-2-(dimethylcarbamoylimino)-4,5-bis(phenylimino)-1,3-thiazolidin-3-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 474.55 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-(dimethylcarbamoylimino)-4,5-bis(phenylimino)-1,3-thiazolidin-3-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 20844068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).