3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol

C22H19N3O2S — CID 135823380

IUPAC3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
SMILESCC/N=c1\scc(-c2cccc3ccccc23)n1N=Cc1cccc(O)c1O
InChIInChI=1S/C22H19N3O2S/c1-2-23-22-25(24-13-16-9-6-12-20(26)21(16)27)19(14-28-22)18-11-5-8-15-7-3-4-10-17(15)18/h3-14,26-27H,2H2,1H3/b23-22-,24-13?
InChIKeyXCBHVLDZZVFRFW-NEKVQCKSSA-N
MW389.48 g/mol
LogP4.58
Rot. Bonds4

About 3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol

3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol (PubChem CID 135823380) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
PubChem CID135823380
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
SMILESCC/N=c1\scc(-c2cccc3ccccc23)n1N=Cc1cccc(O)c1O
InChIInChI=1S/C22H19N3O2S/c1-2-23-22-25(24-13-16-9-6-12-20(26)21(16)27)19(14-28-22)18-11-5-8-15-7-3-4-10-17(15)18/h3-14,26-27H,2H2,1H3/b23-22-,24-13?
InChIKeyXCBHVLDZZVFRFW-NEKVQCKSSA-N
XLogP4.58
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.58
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'}

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Related Compounds

3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 23738832
3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135839067
1-[[4-(2,5-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]naphthalen-2-ol
CID 135776075
3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 135776272
(Z)-N-ethyl-3-[(Z)-(2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 7959639
N-methyl-4-naphthalen-1-yl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23907138
3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135692917
4-naphthalen-1-yl-N-prop-2-enyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23823524
4-bromo-2-[[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135548990
N-ethyl-3-(1H-indol-3-ylmethylideneamino)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 2457721
(Z)-3-[(Z)-benzylideneamino]-N-ethyl-4-phenyl-1,3-thiazol-2-imine
CID 7959634
4-(4-bromophenyl)-3-[(2-chlorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine
CID 3464210

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol?
The IUPAC name of 3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol (CID 135823380) is 3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol?
The canonical SMILES for 3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol is CC/N=c1\scc(-c2cccc3ccccc23)n1N=Cc1cccc(O)c1O.
What is the InChIKey of 3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol?
The InChIKey is XCBHVLDZZVFRFW-NEKVQCKSSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-2-23-22-25(24-13-16-9-6-12-20(26)21(16)27)19(14-28-22)18-11-5-8-15-7-3-4-10-17(15)18/h3-14,26-27H,2H2,1H3/b23-22-,24-13?.
What are the key properties of 3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol?
3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol has a molecular weight of 389.48 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylimino-4-naphthalen-1-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135823380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).