2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol

C17H12Br2ClN3OS — CID 135704241

IUPAC2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC/N=c1\scc(-c2ccc(Cl)cc2)n1N=Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C17H12Br2ClN3OS/c1-21-17-23(15(9-25-17)10-2-4-13(20)5-3-10)22-8-11-6-12(18)7-14(19)16(11)24/h2-9,24H,1H3/b21-17-,22-8?
InChIKeySSVHCZNULFHFLD-IAFLVQFVSA-N
MW501.63 g/mol
LogP5.51
Rot. Bonds3

About 2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol

2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135704241) has the molecular formula C17H12Br2ClN3OS and a molecular weight of 501.63 g/mol. Its IUPAC name is 2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID135704241
Molecular FormulaC17H12Br2ClN3OS
Molecular Weight501.63 g/mol
Exact Mass498.88
IUPAC Name2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC/N=c1\scc(-c2ccc(Cl)cc2)n1N=Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C17H12Br2ClN3OS/c1-21-17-23(15(9-25-17)10-2-4-13(20)5-3-10)22-8-11-6-12(18)7-14(19)16(11)24/h2-9,24H,1H3/b21-17-,22-8?
InChIKeySSVHCZNULFHFLD-IAFLVQFVSA-N
XLogP5.51
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.51
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

2,4-dibromo-6-[(Z)-[2-methylimino-4-(4-nitrophenyl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 136799832
6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135605628
4-(4-chlorophenyl)-N-methyl-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 4314416
4-(4-bromophenyl)-3-[(2-bromophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 5137848
4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135769185
3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135691194
2-bromo-6-methoxy-4-[(E)-[4-(4-methoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691252
2,4-dibromo-6-[[4-(4-fluorophenyl)-2-pyridin-3-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135677971
4-(4-chlorophenyl)-3-[(4-ethoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 4286455
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
4-bromo-2-[[4-(4-bromophenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135548990

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135704241) is 2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol is C/N=c1\scc(-c2ccc(Cl)cc2)n1N=Cc1cc(Br)cc(Br)c1O.
What is the InChIKey of 2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is SSVHCZNULFHFLD-IAFLVQFVSA-N. The full InChI is InChI=1S/C17H12Br2ClN3OS/c1-21-17-23(15(9-25-17)10-2-4-13(20)5-3-10)22-8-11-6-12(18)7-14(19)16(11)24/h2-9,24H,1H3/b21-17-,22-8?.
What are the key properties of 2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 501.63 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135704241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).