3,4-dibromo-6-methoxy-2-[(E)-(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]phenol

C16H12Br2N2O2S — CID 135411971

IUPAC3,4-dibromo-6-methoxy-2-[(E)-(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
SMILESCOc1cc(Br)c(Br)c(/C=N/c2nc3ccc(C)cc3s2)c1O
InChIInChI=1S/C16H12Br2N2O2S/c1-8-3-4-11-13(5-8)23-16(20-11)19-7-9-14(18)10(17)6-12(22-2)15(9)21/h3-7,21H,1-2H3/b19-7+
InChIKeyZFBTYAVVUMFYIB-FBCYGCLPSA-N
MW456.16 g/mol
LogP5.59
Rot. Bonds3

About 3,4-dibromo-6-methoxy-2-[(E)-(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]phenol

3,4-dibromo-6-methoxy-2-[(E)-(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]phenol (PubChem CID 135411971) has the molecular formula C16H12Br2N2O2S and a molecular weight of 456.16 g/mol. Its IUPAC name is 3,4-dibromo-6-methoxy-2-[(E)-(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]phenol.

Molecular Properties

Compound Name3,4-dibromo-6-methoxy-2-[(E)-(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
PubChem CID135411971
Molecular FormulaC16H12Br2N2O2S
Molecular Weight456.16 g/mol
Exact Mass453.90
IUPAC Name3,4-dibromo-6-methoxy-2-[(E)-(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]phenol
SMILESCOc1cc(Br)c(Br)c(/C=N/c2nc3ccc(C)cc3s2)c1O
InChIInChI=1S/C16H12Br2N2O2S/c1-8-3-4-11-13(5-8)23-16(20-11)19-7-9-14(18)10(17)6-12(22-2)15(9)21/h3-7,21H,1-2H3/b19-7+
InChIKeyZFBTYAVVUMFYIB-FBCYGCLPSA-N
XLogP5.59
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.16
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,4-dibromo-2-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]-6-methoxyphenol
CID 1379409
3,4-dibromo-6-methoxy-2-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 5222286
3,4-dibromo-2-[(5-iodo-2-pyridinyl)iminomethyl]-6-methoxyphenol
CID 3419440
2-[(4-anilinophenyl)iminomethyl]-3,4-dibromo-6-methoxyphenol
CID 171981143
3,4-dibromo-2-[(4-tert-butyl-2-hydroxyphenyl)iminomethyl]-6-methoxyphenol
CID 3984239
3,4-dibromo-6-methoxy-2-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol
CID 1278264
3,4-dibromo-6-ethoxy-2-[(2-hydroxy-5-methylphenyl)iminomethyl]phenol
CID 5024698
2-[(E)-(5,6-dimethyl-1,3-benzothiazol-2-yl)iminomethyl]-4,5-dimethylphenol
CID 135928987
3-[(5-methyl-1,3-benzothiazol-2-yl)iminomethyl]naphthalen-2-ol
CID 137193866
5-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 4600415
2-(3,4-dimethylphenyl)-5-methyl-4-[(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 3116255
2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 5090745

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-6-methoxy-2-[(E)-(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]phenol?
The IUPAC name of 3,4-dibromo-6-methoxy-2-[(E)-(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]phenol (CID 135411971) is 3,4-dibromo-6-methoxy-2-[(E)-(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]phenol.
What is the SMILES notation for 3,4-dibromo-6-methoxy-2-[(E)-(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]phenol?
The canonical SMILES for 3,4-dibromo-6-methoxy-2-[(E)-(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]phenol is COc1cc(Br)c(Br)c(/C=N/c2nc3ccc(C)cc3s2)c1O.
What is the InChIKey of 3,4-dibromo-6-methoxy-2-[(E)-(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]phenol?
The InChIKey is ZFBTYAVVUMFYIB-FBCYGCLPSA-N. The full InChI is InChI=1S/C16H12Br2N2O2S/c1-8-3-4-11-13(5-8)23-16(20-11)19-7-9-14(18)10(17)6-12(22-2)15(9)21/h3-7,21H,1-2H3/b19-7+.
What are the key properties of 3,4-dibromo-6-methoxy-2-[(E)-(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]phenol?
3,4-dibromo-6-methoxy-2-[(E)-(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]phenol has a molecular weight of 456.16 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-6-methoxy-2-[(E)-(6-methyl-1,3-benzothiazol-2-yl)iminomethyl]phenol is sourced from PubChem (CID 135411971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).