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

C20H12Br2N2O2S — CID 4029945

IUPAC2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol
SMILESOc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1-c1nc2ccccc2s1
InChIInChI=1S/C20H12Br2N2O2S/c21-12-7-11(19(26)15(22)8-12)10-23-13-5-6-17(25)14(9-13)20-24-16-3-1-2-4-18(16)27-20/h1-10,25-26H/b23-10+
InChIKeyWIYGTLSXYFERNI-AUEPDCJTSA-N
MW504.20 g/mol
LogP6.65
Rot. Bonds3

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

2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol (PubChem CID 4029945) has the molecular formula C20H12Br2N2O2S and a molecular weight of 504.20 g/mol. Its IUPAC name is 2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol.

Molecular Properties

Compound Name2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol
PubChem CID4029945
Molecular FormulaC20H12Br2N2O2S
Molecular Weight504.20 g/mol
Exact Mass501.90
IUPAC Name2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol
SMILESOc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1-c1nc2ccccc2s1
InChIInChI=1S/C20H12Br2N2O2S/c21-12-7-11(19(26)15(22)8-12)10-23-13-5-6-17(25)14(9-13)20-24-16-3-1-2-4-18(16)27-20/h1-10,25-26H/b23-10+
InChIKeyWIYGTLSXYFERNI-AUEPDCJTSA-N
XLogP6.65
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.20
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol?
The IUPAC name of 2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol (CID 4029945) is 2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol.
What is the SMILES notation for 2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol?
The canonical SMILES for 2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol is Oc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1-c1nc2ccccc2s1.
What is the InChIKey of 2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol?
The InChIKey is WIYGTLSXYFERNI-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H12Br2N2O2S/c21-12-7-11(19(26)15(22)8-12)10-23-13-5-6-17(25)14(9-13)20-24-16-3-1-2-4-18(16)27-20/h1-10,25-26H/b23-10+.
What are the key properties of 2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol?
2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol has a molecular weight of 504.20 g/mol, XLogP of 6.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]iminomethyl]-4,6-dibromophenol is sourced from PubChem (CID 4029945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).