4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol

C17H12BrCl2N3OS — CID 135769185

IUPAC4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC/N=c1\scc(-c2ccc(Cl)cc2Cl)n1N=Cc1cc(Br)ccc1O
InChIInChI=1S/C17H12BrCl2N3OS/c1-21-17-23(22-8-10-6-11(18)2-5-16(10)24)15(9-25-17)13-4-3-12(19)7-14(13)20/h2-9,24H,1H3/b21-17-,22-8?
InChIKeyNQBOEUWUGRWIDO-IAFLVQFVSA-N
MW457.18 g/mol
LogP5.40
Rot. Bonds3

About 4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol

4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135769185) has the molecular formula C17H12BrCl2N3OS and a molecular weight of 457.18 g/mol. Its IUPAC name is 4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID135769185
Molecular FormulaC17H12BrCl2N3OS
Molecular Weight457.18 g/mol
Exact Mass454.93
IUPAC Name4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC/N=c1\scc(-c2ccc(Cl)cc2Cl)n1N=Cc1cc(Br)ccc1O
InChIInChI=1S/C17H12BrCl2N3OS/c1-21-17-23(22-8-10-6-11(18)2-5-16(10)24)15(9-25-17)13-4-3-12(19)7-14(13)20/h2-9,24H,1H3/b21-17-,22-8?
InChIKeyNQBOEUWUGRWIDO-IAFLVQFVSA-N
XLogP5.40
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.18
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol
CID 135849491
4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135778653
2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135704241
4-[[4-(2,4-dichlorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135693029
4-bromo-2-[[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135548990
2-[[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135592033
3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135691194
2-bromo-4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135691072
4-[[4-(2,4-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135709953
4-bromo-2-[(4-methyl-2-propan-2-ylimino-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135845894
4-bromo-2-[[4-(2-bromophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135693034
4-(2,4-dichlorophenyl)-3-[1-(furan-2-yl)ethylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 23966153

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135769185) is 4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol is C/N=c1\scc(-c2ccc(Cl)cc2Cl)n1N=Cc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is NQBOEUWUGRWIDO-IAFLVQFVSA-N. The full InChI is InChI=1S/C17H12BrCl2N3OS/c1-21-17-23(22-8-10-6-11(18)2-5-16(10)24)15(9-25-17)13-4-3-12(19)7-14(13)20/h2-9,24H,1H3/b21-17-,22-8?.
What are the key properties of 4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 457.18 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135769185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).