4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol

C12H13N3O3S — CID 2393563

IUPAC4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
SMILESC/N=c1\scc(C)n1N=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C12H13N3O3S/c1-7-6-19-12(13-2)15(7)14-5-8-3-4-9(16)11(18)10(8)17/h3-6,16-18H,1-2H3/b13-12-,14-5?
InChIKeyHXZOSAQONOPWMH-RVMMCGDSSA-N
MW279.32 g/mol
LogP1.39
Rot. Bonds2

About 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol

4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol (PubChem CID 2393563) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
PubChem CID2393563
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
SMILESC/N=c1\scc(C)n1N=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C12H13N3O3S/c1-7-6-19-12(13-2)15(7)14-5-8-3-4-9(16)11(18)10(8)17/h3-6,16-18H,1-2H3/b13-12-,14-5?
InChIKeyHXZOSAQONOPWMH-RVMMCGDSSA-N
XLogP1.39
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

4-[[4-(4-methylphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135591982
3-[[4-methyl-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135692917
3-(1H-indol-3-ylmethylideneamino)-N,4-dimethyl-1,3-thiazol-2-imine
CID 135676704
4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzonitrile
CID 2455890
4-bromo-2-[(4-methyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135845894
3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135691194
4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135710039
4-[[2-(2,5-dimethylphenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135847498
4-[(4-tert-butyl-2-piperidin-4-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 137130023
4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135521591
2,4-dibromo-6-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135759330
4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135739887

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol (CID 2393563) is 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol is C/N=c1\scc(C)n1N=Cc1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
The InChIKey is HXZOSAQONOPWMH-RVMMCGDSSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-7-6-19-12(13-2)15(7)14-5-8-3-4-9(16)11(18)10(8)17/h3-6,16-18H,1-2H3/b13-12-,14-5?.
What are the key properties of 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol has a molecular weight of 279.32 g/mol, XLogP of 1.39, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-2-methylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 2393563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).