2-bromo-4-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol

C16H10BrN3O3S — CID 135624867

IUPAC2-bromo-4-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(-c2cnc(/N=C/c3ccc(O)c(Br)c3)s2)cc1
InChIInChI=1S/C16H10BrN3O3S/c17-13-7-10(1-6-14(13)21)8-18-16-19-9-15(24-16)11-2-4-12(5-3-11)20(22)23/h1-9,21H/b18-8+
InChIKeyRCANYKOZXYJTDK-QGMBQPNBSA-N
MW404.25 g/mol
LogP4.94
Rot. Bonds4

About 2-bromo-4-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol

2-bromo-4-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol (PubChem CID 135624867) has the molecular formula C16H10BrN3O3S and a molecular weight of 404.25 g/mol. Its IUPAC name is 2-bromo-4-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
PubChem CID135624867
Molecular FormulaC16H10BrN3O3S
Molecular Weight404.25 g/mol
Exact Mass402.96
IUPAC Name2-bromo-4-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(-c2cnc(/N=C/c3ccc(O)c(Br)c3)s2)cc1
InChIInChI=1S/C16H10BrN3O3S/c17-13-7-10(1-6-14(13)21)8-18-16-19-9-15(24-16)11-2-4-12(5-3-11)20(22)23/h1-9,21H/b18-8+
InChIKeyRCANYKOZXYJTDK-QGMBQPNBSA-N
XLogP4.94
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
CID 135610640
N,N-dimethyl-N'-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]methanimidamide
CID 13443927
2-bromo-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 136913851
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
CID 135420166
2-methoxy-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
CID 137089393
2-methoxy-4-[[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
CID 4176315
4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol
CID 4006870
(Z)-1-(4-nitrophenyl)-N-(1,3-thiazol-2-yl)methanimine
CID 5365306
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 137170315
2-[(4-methylphenyl)methylideneamino]-4-nitrophenol
CID 690997
2-[(2-bromo-4-nitrophenyl)iminomethyl]-4-nitrophenol
CID 2838677
2-[2-hydroxy-5-[(4-nitrophenyl)methylideneamino]phenyl]-4-[(4-nitrophenyl)methylideneamino]phenol
CID 71362397

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol?
The IUPAC name of 2-bromo-4-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol (CID 135624867) is 2-bromo-4-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol.
What is the SMILES notation for 2-bromo-4-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol?
The canonical SMILES for 2-bromo-4-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol is O=[N+]([O-])c1ccc(-c2cnc(/N=C/c3ccc(O)c(Br)c3)s2)cc1.
What is the InChIKey of 2-bromo-4-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol?
The InChIKey is RCANYKOZXYJTDK-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H10BrN3O3S/c17-13-7-10(1-6-14(13)21)8-18-16-19-9-15(24-16)11-2-4-12(5-3-11)20(22)23/h1-9,21H/b18-8+.
What are the key properties of 2-bromo-4-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol?
2-bromo-4-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol has a molecular weight of 404.25 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol is sourced from PubChem (CID 135624867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).