2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol

C22H16BrClN2O2S — CID 4035583

IUPAC2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol
SMILESCc1c(Cl)c(C)c(/C=N/c2ccc(-c3nc4ccccc4s3)c(O)c2)c(O)c1Br
InChIInChI=1S/C22H16BrClN2O2S/c1-11-15(21(28)19(23)12(2)20(11)24)10-25-13-7-8-14(17(27)9-13)22-26-16-5-3-4-6-18(16)29-22/h3-10,27-28H,1-2H3/b25-10+
InChIKeyXLVXFWRSTJUAAK-KIBLKLHPSA-N
MW487.81 g/mol
LogP7.16
Rot. Bonds3

About 2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol

2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol (PubChem CID 4035583) has the molecular formula C22H16BrClN2O2S and a molecular weight of 487.81 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol
PubChem CID4035583
Molecular FormulaC22H16BrClN2O2S
Molecular Weight487.81 g/mol
Exact Mass485.98
IUPAC Name2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol
SMILESCc1c(Cl)c(C)c(/C=N/c2ccc(-c3nc4ccccc4s3)c(O)c2)c(O)c1Br
InChIInChI=1S/C22H16BrClN2O2S/c1-11-15(21(28)19(23)12(2)20(11)24)10-25-13-7-8-14(17(27)9-13)22-26-16-5-3-4-6-18(16)29-22/h3-10,27-28H,1-2H3/b25-10+
InChIKeyXLVXFWRSTJUAAK-KIBLKLHPSA-N
XLogP7.16
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.81
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol
CID 3674145
2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol
CID 5074919
2-(1,3-benzothiazol-2-yl)-4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenol
CID 614800
2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol
CID 4029945
2-bromo-4-chloro-6-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-3,5-dimethylphenol
CID 171980803
4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol
CID 972656
2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol
CID 4077405
(3-bromophenyl) 4-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]benzoate
CID 3096174
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432
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]-6-phenylphenol
CID 3095792
2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol
CID 135533126

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol (CID 4035583) is 2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol is Cc1c(Cl)c(C)c(/C=N/c2ccc(-c3nc4ccccc4s3)c(O)c2)c(O)c1Br.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol?
The InChIKey is XLVXFWRSTJUAAK-KIBLKLHPSA-N. The full InChI is InChI=1S/C22H16BrClN2O2S/c1-11-15(21(28)19(23)12(2)20(11)24)10-25-13-7-8-14(17(27)9-13)22-26-16-5-3-4-6-18(16)29-22/h3-10,27-28H,1-2H3/b25-10+.
What are the key properties of 2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol?
2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol has a molecular weight of 487.81 g/mol, XLogP of 7.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol is sourced from PubChem (CID 4035583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).