3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol

C17H14BrN3O2S — CID 135691194

IUPAC3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESC/N=c1\scc(-c2cccc(Br)c2)n1/N=C/c1cccc(O)c1O
InChIInChI=1S/C17H14BrN3O2S/c1-19-17-21(20-9-12-5-3-7-15(22)16(12)23)14(10-24-17)11-4-2-6-13(18)8-11/h2-10,22-23H,1H3/b19-17-,20-9+
InChIKeyALWDBCPGGIEYRA-RZWFVBBUSA-N
MW404.29 g/mol
LogP3.80
Rot. Bonds3

About 3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol

3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135691194) has the molecular formula C17H14BrN3O2S and a molecular weight of 404.29 g/mol. Its IUPAC name is 3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
PubChem CID135691194
Molecular FormulaC17H14BrN3O2S
Molecular Weight404.29 g/mol
Exact Mass403.00
IUPAC Name3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESC/N=c1\scc(-c2cccc(Br)c2)n1/N=C/c1cccc(O)c1O
InChIInChI=1S/C17H14BrN3O2S/c1-19-17-21(20-9-12-5-3-7-15(22)16(12)23)14(10-24-17)11-4-2-6-13(18)8-11/h2-10,22-23H,1H3/b19-17-,20-9+
InChIKeyALWDBCPGGIEYRA-RZWFVBBUSA-N
XLogP3.80
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.80
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

4-(3-bromophenyl)-3-[(2-fluorophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 2339862
2-bromo-4-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135606211
4-[[4-(3-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135823313
3-[(4-phenyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 135776272
4-(4-bromophenyl)-3-[(2-bromophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 5137848
2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135704241
3-[[4-(4-methylphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135839067
6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135605628
2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 136799832
4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135769185
2-bromo-6-methoxy-4-[(2-methylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135760996
3-(benzylideneamino)-4-(4-bromophenyl)-N-methyl-1,3-thiazol-2-imine
CID 2383546

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (CID 135691194) is 3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is C/N=c1\scc(-c2cccc(Br)c2)n1/N=C/c1cccc(O)c1O.
What is the InChIKey of 3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is ALWDBCPGGIEYRA-RZWFVBBUSA-N. The full InChI is InChI=1S/C17H14BrN3O2S/c1-19-17-21(20-9-12-5-3-7-15(22)16(12)23)14(10-24-17)11-4-2-6-13(18)8-11/h2-10,22-23H,1H3/b19-17-,20-9+.
What are the key properties of 3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 404.29 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135691194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).