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

C19H18BrN3O3S — CID 135778653

IUPAC4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC/N=c1\scc(-c2ccc(OC)cc2OC)n1N=Cc1cc(Br)ccc1O
InChIInChI=1S/C19H18BrN3O3S/c1-21-19-23(22-10-12-8-13(20)4-7-17(12)24)16(11-27-19)15-6-5-14(25-2)9-18(15)26-3/h4-11,24H,1-3H3/b21-19-,22-10?
InChIKeyRQCXDLHEXSPTHO-WBDPUPOZSA-N
MW448.34 g/mol
LogP4.11
Rot. Bonds5

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

4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135778653) has the molecular formula C19H18BrN3O3S and a molecular weight of 448.34 g/mol. Its IUPAC name is 4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID135778653
Molecular FormulaC19H18BrN3O3S
Molecular Weight448.34 g/mol
Exact Mass447.03
IUPAC Name4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC/N=c1\scc(-c2ccc(OC)cc2OC)n1N=Cc1cc(Br)ccc1O
InChIInChI=1S/C19H18BrN3O3S/c1-21-19-23(22-10-12-8-13(20)4-7-17(12)24)16(11-27-19)15-6-5-14(25-2)9-18(15)26-3/h4-11,24H,1-3H3/b21-19-,22-10?
InChIKeyRQCXDLHEXSPTHO-WBDPUPOZSA-N
XLogP4.11
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135592033
4-bromo-2-[[4-(2,4-dichlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135769185
4-[[4-(2,4-dimethoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135709941
2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135581145
4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135841026
2,6-dibromo-4-[[4-(2-methoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135843358
4-(2,5-dimethoxyphenyl)-3-[(2-iodophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 23855315
4-(2,4-dimethoxyphenyl)-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 23732067
4-(2,4-dimethoxyphenyl)-3-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 23800240
4-(2,4-dimethoxyphenyl)-N-methyl-3-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-imine
CID 135769167
2-[[2-(2,4-difluorophenyl)imino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135709905
2-bromo-6-methoxy-4-[(E)-[4-(4-methoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691252

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135778653) is 4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol is C/N=c1\scc(-c2ccc(OC)cc2OC)n1N=Cc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is RQCXDLHEXSPTHO-WBDPUPOZSA-N. The full InChI is InChI=1S/C19H18BrN3O3S/c1-21-19-23(22-10-12-8-13(20)4-7-17(12)24)16(11-27-19)15-6-5-14(25-2)9-18(15)26-3/h4-11,24H,1-3H3/b21-19-,22-10?.
What are the key properties of 4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 448.34 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-(2,4-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135778653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).