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

C18H16BrN3O3S — CID 135678972

IUPAC4-[(E)-[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESCC/N=c1\scc(-c2ccc(Br)cc2)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C18H16BrN3O3S/c1-2-20-18-22(14(10-26-18)11-3-6-13(19)7-4-11)21-9-12-5-8-15(23)17(25)16(12)24/h3-10,23-25H,2H2,1H3/b20-18-,21-9+
InChIKeyNORXWJVICYRKAB-DPELKRARSA-N
MW434.32 g/mol
LogP3.90
Rot. Bonds4

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

4-[(E)-[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (PubChem CID 135678972) has the molecular formula C18H16BrN3O3S and a molecular weight of 434.32 g/mol. Its IUPAC name is 4-[(E)-[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(E)-[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
PubChem CID135678972
Molecular FormulaC18H16BrN3O3S
Molecular Weight434.32 g/mol
Exact Mass433.01
IUPAC Name4-[(E)-[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESCC/N=c1\scc(-c2ccc(Br)cc2)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C18H16BrN3O3S/c1-2-20-18-22(14(10-26-18)11-3-6-13(19)7-4-11)21-9-12-5-8-15(23)17(25)16(12)24/h3-10,23-25H,2H2,1H3/b20-18-,21-9+
InChIKeyNORXWJVICYRKAB-DPELKRARSA-N
XLogP3.90
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 53.90
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(E)-[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (CID 135678972) is 4-[(E)-[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(E)-[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(E)-[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is CC/N=c1\scc(-c2ccc(Br)cc2)n1/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(E)-[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The InChIKey is NORXWJVICYRKAB-DPELKRARSA-N. The full InChI is InChI=1S/C18H16BrN3O3S/c1-2-20-18-22(14(10-26-18)11-3-6-13(19)7-4-11)21-9-12-5-8-15(23)17(25)16(12)24/h3-10,23-25H,2H2,1H3/b20-18-,21-9+.
What are the key properties of 4-[(E)-[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
4-[(E)-[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol has a molecular weight of 434.32 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135678972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).