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

C16H14N2O3S — CID 135635904

IUPAC2-methoxy-6-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol
SMILESCOc1ccc2nc(/N=C/c3cccc(OC)c3O)sc2c1
InChIInChI=1S/C16H14N2O3S/c1-20-11-6-7-12-14(8-11)22-16(18-12)17-9-10-4-3-5-13(21-2)15(10)19/h3-9,19H,1-2H3/b17-9+
InChIKeyXTFDMVIAHXLDTE-RQZCQDPDSA-N
MW314.37 g/mol
LogP3.77
Rot. Bonds4

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

2-methoxy-6-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol (PubChem CID 135635904) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-methoxy-6-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol
PubChem CID135635904
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name2-methoxy-6-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol
SMILESCOc1ccc2nc(/N=C/c3cccc(OC)c3O)sc2c1
InChIInChI=1S/C16H14N2O3S/c1-20-11-6-7-12-14(8-11)22-16(18-12)17-9-10-4-3-5-13(21-2)15(10)19/h3-9,19H,1-2H3/b17-9+
InChIKeyXTFDMVIAHXLDTE-RQZCQDPDSA-N
XLogP3.77
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-6-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol?
The IUPAC name of 2-methoxy-6-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol (CID 135635904) is 2-methoxy-6-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol.
What is the SMILES notation for 2-methoxy-6-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol?
The canonical SMILES for 2-methoxy-6-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol is COc1ccc2nc(/N=C/c3cccc(OC)c3O)sc2c1.
What is the InChIKey of 2-methoxy-6-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol?
The InChIKey is XTFDMVIAHXLDTE-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-20-11-6-7-12-14(8-11)22-16(18-12)17-9-10-4-3-5-13(21-2)15(10)19/h3-9,19H,1-2H3/b17-9+.
What are the key properties of 2-methoxy-6-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol?
2-methoxy-6-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol has a molecular weight of 314.37 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]phenol is sourced from PubChem (CID 135635904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).