2-[(2Z)-2-[(E)-(3-methoxyphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazol-4-yl]benzene-1,4-diol

C23H19N3O3S — CID 86575459

IUPAC2-[(2Z)-2-[(E)-(3-methoxyphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazol-4-yl]benzene-1,4-diol
SMILESCOc1cccc(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccccc2)c1
InChIInChI=1S/C23H19N3O3S/c1-29-19-9-5-6-16(12-19)14-24-25-23-26(17-7-3-2-4-8-17)21(15-30-23)20-13-18(27)10-11-22(20)28/h2-15,27-28H,1H3/b24-14+,25-23-
InChIKeyLSUGRFSLSFLKNV-ROBZNLLGSA-N
MW417.49 g/mol
LogP4.56
Rot. Bonds5

About 2-[(2Z)-2-[(E)-(3-methoxyphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazol-4-yl]benzene-1,4-diol

2-[(2Z)-2-[(E)-(3-methoxyphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazol-4-yl]benzene-1,4-diol (PubChem CID 86575459) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-(3-methoxyphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazol-4-yl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-(3-methoxyphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazol-4-yl]benzene-1,4-diol
PubChem CID86575459
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name2-[(2Z)-2-[(E)-(3-methoxyphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazol-4-yl]benzene-1,4-diol
SMILESCOc1cccc(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccccc2)c1
InChIInChI=1S/C23H19N3O3S/c1-29-19-9-5-6-16(12-19)14-24-25-23-26(17-7-3-2-4-8-17)21(15-30-23)20-13-18(27)10-11-22(20)28/h2-15,27-28H,1H3/b24-14+,25-23-
InChIKeyLSUGRFSLSFLKNV-ROBZNLLGSA-N
XLogP4.56
TPSA79.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[(Z)-[3-(4-hydroxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenol
CID 135841653
4-[(E)-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 137295298
2-[(Z)-[(Z)-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 136911200
N-[(2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-imine
CID 71830947
(Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-imine
CID 6017220
2-(3-methoxyphenyl)benzene-1,4-diol
CID 83534427
3-[(E)-2-(3-methoxyphenyl)ethenyl]phenol
CID 11401879
[4-[(E)-[(Z)-(3,4-diphenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenyl] 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 166628694
4-hydroxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzamide
CID 139088138
1-(3-methoxyphenyl)-N-[2-[(3-methoxyphenyl)methylideneamino]phenyl]methanimine
CID 932000
N,3-bis(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-imine
CID 3743621
(E)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-(4-nitrophenyl)-3-phenyl-1,3-thiazol-2-imine;hydrobromide
CID 71691514

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-(3-methoxyphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazol-4-yl]benzene-1,4-diol?
The IUPAC name of 2-[(2Z)-2-[(E)-(3-methoxyphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazol-4-yl]benzene-1,4-diol (CID 86575459) is 2-[(2Z)-2-[(E)-(3-methoxyphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazol-4-yl]benzene-1,4-diol.
What is the SMILES notation for 2-[(2Z)-2-[(E)-(3-methoxyphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazol-4-yl]benzene-1,4-diol?
The canonical SMILES for 2-[(2Z)-2-[(E)-(3-methoxyphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazol-4-yl]benzene-1,4-diol is COc1cccc(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccccc2)c1.
What is the InChIKey of 2-[(2Z)-2-[(E)-(3-methoxyphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazol-4-yl]benzene-1,4-diol?
The InChIKey is LSUGRFSLSFLKNV-ROBZNLLGSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-29-19-9-5-6-16(12-19)14-24-25-23-26(17-7-3-2-4-8-17)21(15-30-23)20-13-18(27)10-11-22(20)28/h2-15,27-28H,1H3/b24-14+,25-23-.
What are the key properties of 2-[(2Z)-2-[(E)-(3-methoxyphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazol-4-yl]benzene-1,4-diol?
2-[(2Z)-2-[(E)-(3-methoxyphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazol-4-yl]benzene-1,4-diol has a molecular weight of 417.49 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-(3-methoxyphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazol-4-yl]benzene-1,4-diol is sourced from PubChem (CID 86575459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).