3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide

C24H21N3O2S — CID 44944446

IUPAC3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
SMILESCOc1cccc(C(=O)N(/N=C/c2ccc(C)cc2)c2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C24H21N3O2S/c1-16-7-10-18(11-8-16)15-25-27(23(28)19-5-4-6-20(14-19)29-3)24-26-21-12-9-17(2)13-22(21)30-24/h4-15H,1-3H3/b25-15+
InChIKeyZZEGYVLFJRYKPG-MFKUBSTISA-N
MW415.52 g/mol
LogP5.60
Rot. Bonds5

About 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide

3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide (PubChem CID 44944446) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
PubChem CID44944446
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
SMILESCOc1cccc(C(=O)N(/N=C/c2ccc(C)cc2)c2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C24H21N3O2S/c1-16-7-10-18(11-8-16)15-25-27(23(28)19-5-4-6-20(14-19)29-3)24-26-21-12-9-17(2)13-22(21)30-24/h4-15H,1-3H3/b25-15+
InChIKeyZZEGYVLFJRYKPG-MFKUBSTISA-N
XLogP5.60
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.60
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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Related Compounds

3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44944195
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 44945200
3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944443
N-[(E)-(4-bromophenyl)methylideneamino]-4-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944001
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 44942697
N-(6-bromo-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942006
N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943989
N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 44944748
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44945739
2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944523

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
The IUPAC name of 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide (CID 44944446) is 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide is COc1cccc(C(=O)N(/N=C/c2ccc(C)cc2)c2nc3ccc(C)cc3s2)c1.
What is the InChIKey of 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
The InChIKey is ZZEGYVLFJRYKPG-MFKUBSTISA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-16-7-10-18(11-8-16)15-25-27(23(28)19-5-4-6-20(14-19)29-3)24-26-21-12-9-17(2)13-22(21)30-24/h4-15H,1-3H3/b25-15+.
What are the key properties of 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide has a molecular weight of 415.52 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44944446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).