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

C17H14BrN3O2S — CID 135607469

IUPAC4-[(E)-[4-(2-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESC/N=c1\scc(-c2ccccc2Br)n1/N=C/c1ccc(O)cc1O
InChIInChI=1S/C17H14BrN3O2S/c1-19-17-21(20-9-11-6-7-12(22)8-16(11)23)15(10-24-17)13-4-2-3-5-14(13)18/h2-10,22-23H,1H3/b19-17-,20-9+
InChIKeyAGQXCARPJOAJOC-RZWFVBBUSA-N
MW404.29 g/mol
LogP3.80
Rot. Bonds3

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

4-[(E)-[4-(2-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (PubChem CID 135607469) has the molecular formula C17H14BrN3O2S and a molecular weight of 404.29 g/mol. Its IUPAC name is 4-[(E)-[4-(2-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[4-(2-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
PubChem CID135607469
Molecular FormulaC17H14BrN3O2S
Molecular Weight404.29 g/mol
Exact Mass403.00
IUPAC Name4-[(E)-[4-(2-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESC/N=c1\scc(-c2ccccc2Br)n1/N=C/c1ccc(O)cc1O
InChIInChI=1S/C17H14BrN3O2S/c1-19-17-21(20-9-11-6-7-12(22)8-16(11)23)15(10-24-17)13-4-2-3-5-14(13)18/h2-10,22-23H,1H3/b19-17-,20-9+
InChIKeyAGQXCARPJOAJOC-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': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[[[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]amino]methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135510264
4-[(E)-[(2E)-4-(4-bromophenyl)-2-ethylimino-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135678972
4-[(E)-[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135691066
4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol
CID 135691065
2-[(E)-(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135691245
4-[[4-(4-Fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 2393692
4-[[4-(2-Fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 2419000
4-[N-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 4315121
4-[(E)-N-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135684326
2,6-dibromo-4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691220
2,6-Dibromo-4-[[2-ethylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2409685
2,6-Dibromo-4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2436522

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(2-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-[4-(2-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (CID 135607469) is 4-[(E)-[4-(2-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[4-(2-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-[4-(2-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is C/N=c1\scc(-c2ccccc2Br)n1/N=C/c1ccc(O)cc1O.
What is the InChIKey of 4-[(E)-[4-(2-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is AGQXCARPJOAJOC-RZWFVBBUSA-N. The full InChI is InChI=1S/C17H14BrN3O2S/c1-19-17-21(20-9-11-6-7-12(22)8-16(11)23)15(10-24-17)13-4-2-3-5-14(13)18/h2-10,22-23H,1H3/b19-17-,20-9+.
What are the key properties of 4-[(E)-[4-(2-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
4-[(E)-[4-(2-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-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 4-[(E)-[4-(2-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 135607469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).