2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol

C27H26BrN3O4S — CID 135556373

IUPAC2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1ccc(-c2cs/c(=N\CCc3ccccc3)n2N=Cc2cc(Br)c(O)c(OC)c2)c(OC)c1
InChIInChI=1S/C27H26BrN3O4S/c1-33-20-9-10-21(24(15-20)34-2)23-17-36-27(29-12-11-18-7-5-4-6-8-18)31(23)30-16-19-13-22(28)26(32)25(14-19)35-3/h4-10,13-17,32H,11-12H2,1-3H3/b29-27-,30-16?
InChIKeyNMVKGJCYDWYISW-QOBLKEAHSA-N
MW568.49 g/mol
LogP5.74
Rot. Bonds9

About 2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol

2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol (PubChem CID 135556373) has the molecular formula C27H26BrN3O4S and a molecular weight of 568.49 g/mol. Its IUPAC name is 2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
PubChem CID135556373
Molecular FormulaC27H26BrN3O4S
Molecular Weight568.49 g/mol
Exact Mass567.08
IUPAC Name2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
SMILESCOc1ccc(-c2cs/c(=N\CCc3ccccc3)n2N=Cc2cc(Br)c(O)c(OC)c2)c(OC)c1
InChIInChI=1S/C27H26BrN3O4S/c1-33-20-9-10-21(24(15-20)34-2)23-17-36-27(29-12-11-18-7-5-4-6-8-18)31(23)30-16-19-13-22(28)26(32)25(14-19)35-3/h4-10,13-17,32H,11-12H2,1-3H3/b29-27-,30-16?
InChIKeyNMVKGJCYDWYISW-QOBLKEAHSA-N
XLogP5.74
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.49
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[[4-(furan-2-yl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135718881
2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135581145
2-bromo-4-[(E)-[4-(2,4-dichlorophenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135691072
2-bromo-4-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135600858
4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135841026
2-bromo-4-[[4-(2-bromophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135556508
2-bromo-6-methoxy-4-[(2-methylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135760996
2,6-dibromo-4-[[4-(2-methoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135843358
2-bromo-6-methoxy-4-[(E)-[4-(4-methoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691252
N-benzyl-4-(2,4-dimethoxyphenyl)-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23993667
(Z)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-3-[(Z)-[(2R)-2-phenylpropylidene]amino]-1,3-thiazol-2-imine
CID 8003103
2-bromo-4-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135606211

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol (CID 135556373) is 2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol is COc1ccc(-c2cs/c(=N\CCc3ccccc3)n2N=Cc2cc(Br)c(O)c(OC)c2)c(OC)c1.
What is the InChIKey of 2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?
The InChIKey is NMVKGJCYDWYISW-QOBLKEAHSA-N. The full InChI is InChI=1S/C27H26BrN3O4S/c1-33-20-9-10-21(24(15-20)34-2)23-17-36-27(29-12-11-18-7-5-4-6-8-18)31(23)30-16-19-13-22(28)26(32)25(14-19)35-3/h4-10,13-17,32H,11-12H2,1-3H3/b29-27-,30-16?.
What are the key properties of 2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol?
2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 568.49 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[4-(2,4-dimethoxyphenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135556373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).