1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(3-methyl-1,2-thiazol-5-yl)methanimine

C21H22N2O2S — CID 122177276

IUPAC1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(3-methyl-1,2-thiazol-5-yl)methanimine
SMILESCON=C(c1cc(C)ns1)c1ccccc1COc1cc(C)ccc1C
InChIInChI=1S/C21H22N2O2S/c1-14-9-10-15(2)19(11-14)25-13-17-7-5-6-8-18(17)21(22-24-4)20-12-16(3)23-26-20/h5-12H,13H2,1-4H3
InChIKeyBJVINCLCPHCMBD-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.05
Rot. Bonds6

About 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(3-methyl-1,2-thiazol-5-yl)methanimine

1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(3-methyl-1,2-thiazol-5-yl)methanimine (PubChem CID 122177276) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(3-methyl-1,2-thiazol-5-yl)methanimine.

Molecular Properties

Compound Name1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(3-methyl-1,2-thiazol-5-yl)methanimine
PubChem CID122177276
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(3-methyl-1,2-thiazol-5-yl)methanimine
SMILESCON=C(c1cc(C)ns1)c1ccccc1COc1cc(C)ccc1C
InChIInChI=1S/C21H22N2O2S/c1-14-9-10-15(2)19(11-14)25-13-17-7-5-6-8-18(17)21(22-24-4)20-12-16(3)23-26-20/h5-12H,13H2,1-4H3
InChIKeyBJVINCLCPHCMBD-UHFFFAOYSA-N
XLogP5.05
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(3-methyl-1,2-thiazol-5-yl)methanimine?
The IUPAC name of 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(3-methyl-1,2-thiazol-5-yl)methanimine (CID 122177276) is 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(3-methyl-1,2-thiazol-5-yl)methanimine.
What is the SMILES notation for 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(3-methyl-1,2-thiazol-5-yl)methanimine?
The canonical SMILES for 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(3-methyl-1,2-thiazol-5-yl)methanimine is CON=C(c1cc(C)ns1)c1ccccc1COc1cc(C)ccc1C.
What is the InChIKey of 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(3-methyl-1,2-thiazol-5-yl)methanimine?
The InChIKey is BJVINCLCPHCMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-14-9-10-15(2)19(11-14)25-13-17-7-5-6-8-18(17)21(22-24-4)20-12-16(3)23-26-20/h5-12H,13H2,1-4H3.
What are the key properties of 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(3-methyl-1,2-thiazol-5-yl)methanimine?
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(3-methyl-1,2-thiazol-5-yl)methanimine has a molecular weight of 366.49 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(3-methyl-1,2-thiazol-5-yl)methanimine is sourced from PubChem (CID 122177276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).