2-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-ethoxyphenol

C22H17BrN2O2S — CID 3096197

IUPAC2-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-ethoxyphenol
SMILESCCOc1cc(Br)cc(/C=N/c2cccc(-c3nc4ccccc4s3)c2)c1O
InChIInChI=1S/C22H17BrN2O2S/c1-2-27-19-12-16(23)10-15(21(19)26)13-24-17-7-5-6-14(11-17)22-25-18-8-3-4-9-20(18)28-22/h3-13,26H,2H2,1H3/b24-13+
InChIKeyAJIDKWYWQNFWQL-ZMOGYAJESA-N
MW453.36 g/mol
LogP6.58
Rot. Bonds5

About 2-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-ethoxyphenol

2-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-ethoxyphenol (PubChem CID 3096197) has the molecular formula C22H17BrN2O2S and a molecular weight of 453.36 g/mol. Its IUPAC name is 2-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-ethoxyphenol.

Molecular Properties

Compound Name2-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-ethoxyphenol
PubChem CID3096197
Molecular FormulaC22H17BrN2O2S
Molecular Weight453.36 g/mol
Exact Mass452.02
IUPAC Name2-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-ethoxyphenol
SMILESCCOc1cc(Br)cc(/C=N/c2cccc(-c3nc4ccccc4s3)c2)c1O
InChIInChI=1S/C22H17BrN2O2S/c1-2-27-19-12-16(23)10-15(21(19)26)13-24-17-7-5-6-14(11-17)22-25-18-8-3-4-9-20(18)28-22/h3-13,26H,2H2,1H3/b24-13+
InChIKeyAJIDKWYWQNFWQL-ZMOGYAJESA-N
XLogP6.58
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.36
LogP ≤ 56.58
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

2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol
CID 3472912
2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol
CID 4029945
2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol
CID 614800
2-[(E)-(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]pyridin-3-ol
CID 135478369
2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol
CID 3095792
2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
CID 126197669
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-6-ethoxyphenol
CID 135684528
3-bromo-N-[3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylideneamino]phenyl]-4-methylbenzamide
CID 3098933
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 15995520
2-ethoxy-6-(phenyliminomethyl)phenol
CID 135657442
2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol
CID 5074919
4-bromo-2-ethoxy-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol
CID 135904945

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-ethoxyphenol?
The IUPAC name of 2-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-ethoxyphenol (CID 3096197) is 2-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-ethoxyphenol.
What is the SMILES notation for 2-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-ethoxyphenol?
The canonical SMILES for 2-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-ethoxyphenol is CCOc1cc(Br)cc(/C=N/c2cccc(-c3nc4ccccc4s3)c2)c1O.
What is the InChIKey of 2-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-ethoxyphenol?
The InChIKey is AJIDKWYWQNFWQL-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H17BrN2O2S/c1-2-27-19-12-16(23)10-15(21(19)26)13-24-17-7-5-6-14(11-17)22-25-18-8-3-4-9-20(18)28-22/h3-13,26H,2H2,1H3/b24-13+.
What are the key properties of 2-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-ethoxyphenol?
2-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-ethoxyphenol has a molecular weight of 453.36 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-ethoxyphenol is sourced from PubChem (CID 3096197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).