2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol

C20H13IN2O2S — CID 5074919

IUPAC2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol
SMILESOc1cc(/N=C/c2cccc(I)c2O)ccc1-c1nc2ccccc2s1
InChIInChI=1S/C20H13IN2O2S/c21-15-5-3-4-12(19(15)25)11-22-13-8-9-14(17(24)10-13)20-23-16-6-1-2-7-18(16)26-20/h1-11,24-25H/b22-11+
InChIKeyWVKBGAAGDDRUHT-SSDVNMTOSA-N
MW472.31 g/mol
LogP5.73
Rot. Bonds3

About 2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol

2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol (PubChem CID 5074919) has the molecular formula C20H13IN2O2S and a molecular weight of 472.31 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol
PubChem CID5074919
Molecular FormulaC20H13IN2O2S
Molecular Weight472.31 g/mol
Exact Mass471.97
IUPAC Name2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol
SMILESOc1cc(/N=C/c2cccc(I)c2O)ccc1-c1nc2ccccc2s1
InChIInChI=1S/C20H13IN2O2S/c21-15-5-3-4-12(19(15)25)11-22-13-8-9-14(17(24)10-13)20-23-16-6-1-2-7-18(16)26-20/h1-11,24-25H/b22-11+
InChIKeyWVKBGAAGDDRUHT-SSDVNMTOSA-N
XLogP5.73
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.31
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-phenylphenol
CID 3095792
2-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]iminomethyl]phenol
CID 3674145
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-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-bromo-4-chloro-3,5-dimethylphenol
CID 4035583
(3-bromophenyl) 4-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]benzoate
CID 3096174
4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol
CID 972656
2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol
CID 135533126
2-[(2-methyl-1,3-benzothiazol-6-yl)iminomethyl]phenol
CID 671061
2-(1,3-benzothiazol-2-yl)-4-[(3-bromo-4-methoxyphenyl)methylideneamino]phenol
CID 4077405
2-[[4-(1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-bromo-6-chlorophenol
CID 3472912
2-amino-6-(1,3-benzothiazol-2-yl)phenol
CID 135623123

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol (CID 5074919) is 2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol is Oc1cc(/N=C/c2cccc(I)c2O)ccc1-c1nc2ccccc2s1.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol?
The InChIKey is WVKBGAAGDDRUHT-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H13IN2O2S/c21-15-5-3-4-12(19(15)25)11-22-13-8-9-14(17(24)10-13)20-23-16-6-1-2-7-18(16)26-20/h1-11,24-25H/b22-11+.
What are the key properties of 2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol?
2-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]iminomethyl]-6-iodophenol has a molecular weight of 472.31 g/mol, XLogP of 5.73, 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-iodophenol is sourced from PubChem (CID 5074919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).