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

C15H17N3O2S — CID 135739887

IUPAC4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESC=C(C)C/N=c1\scc(C)n1N=Cc1ccc(O)c(O)c1
InChIInChI=1S/C15H17N3O2S/c1-10(2)7-16-15-18(11(3)9-21-15)17-8-12-4-5-13(19)14(20)6-12/h4-6,8-9,19-20H,1,7H2,2-3H3/b16-15-,17-8?
InChIKeyOZTDLIZUZIYBHE-UJPRMRTRSA-N
MW303.39 g/mol
LogP2.63
Rot. Bonds4

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

4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135739887) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
PubChem CID135739887
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESC=C(C)C/N=c1\scc(C)n1N=Cc1ccc(O)c(O)c1
InChIInChI=1S/C15H17N3O2S/c1-10(2)7-16-15-18(11(3)9-21-15)17-8-12-4-5-13(19)14(20)6-12/h4-6,8-9,19-20H,1,7H2,2-3H3/b16-15-,17-8?
InChIKeyOZTDLIZUZIYBHE-UJPRMRTRSA-N
XLogP2.63
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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'}

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Related Compounds

2-methoxy-5-[[4-(4-methylphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 23964685
(E)-3-[(E)-furan-2-ylmethylideneamino]-4-methyl-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 6904728
2-methoxy-4-[[2-(2-methylprop-2-enylimino)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135759290
2-ethoxy-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135618841
2-ethoxy-4-[[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135676743
2-ethoxy-4-[[4-(4-methoxyphenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135666205
4-[[4-(2,4-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135709953
4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23790499
3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23761943
4-[[4-(2,5-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135798839
(E)-3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine
CID 6904272
4-(1-benzofuran-2-yl)-3-[(3,4-dimethoxyphenyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23734737

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (CID 135739887) is 4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is C=C(C)C/N=c1\scc(C)n1N=Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is OZTDLIZUZIYBHE-UJPRMRTRSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-10(2)7-16-15-18(11(3)9-21-15)17-8-12-4-5-13(19)14(20)6-12/h4-6,8-9,19-20H,1,7H2,2-3H3/b16-15-,17-8?.
What are the key properties of 4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 303.39 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135739887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).