3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol

C20H19N3O2S — CID 135839067

IUPAC3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESC=CC/N=c1\scc(-c2ccc(C)cc2)n1N=Cc1cccc(O)c1O
InChIInChI=1S/C20H19N3O2S/c1-3-11-21-20-23(22-12-16-5-4-6-18(24)19(16)25)17(13-26-20)15-9-7-14(2)8-10-15/h3-10,12-13,24-25H,1,11H2,2H3/b21-20-,22-12?
InChIKeyQVYQKYHCRJEXAI-SZEDNGLESA-N
MW365.46 g/mol
LogP3.91
Rot. Bonds5

About 3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol

3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135839067) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
PubChem CID135839067
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESC=CC/N=c1\scc(-c2ccc(C)cc2)n1N=Cc1cccc(O)c1O
InChIInChI=1S/C20H19N3O2S/c1-3-11-21-20-23(22-12-16-5-4-6-18(24)19(16)25)17(13-26-20)15-9-7-14(2)8-10-15/h3-10,12-13,24-25H,1,11H2,2H3/b21-20-,22-12?
InChIKeyQVYQKYHCRJEXAI-SZEDNGLESA-N
XLogP3.91
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(4-cyclohexylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135713289
3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 135776272
4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135591982
2,6-dimethoxy-4-[(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135839028
4-[[4-(4-fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135813515
3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135691194
3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 135823380
4-bromo-2-[[4-(4-nitrophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135841010
3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135692917
2-[[4-(1-benzofuran-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135799781
4-[(2-prop-2-enylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol
CID 135721962
4-methoxy-2-[[2-prop-2-enylimino-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135832347

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (CID 135839067) is 3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is C=CC/N=c1\scc(-c2ccc(C)cc2)n1N=Cc1cccc(O)c1O.
What is the InChIKey of 3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is QVYQKYHCRJEXAI-SZEDNGLESA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-3-11-21-20-23(22-12-16-5-4-6-18(24)19(16)25)17(13-26-20)15-9-7-14(2)8-10-15/h3-10,12-13,24-25H,1,11H2,2H3/b21-20-,22-12?.
What are the key properties of 3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 365.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135839067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).