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

C26H25N3O2S — CID 44944125

IUPACN-[(E)-(4-ethoxyphenyl)methylideneamino]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1ccc(/C=N/N(C(=O)c2ccc(C)c(C)c2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C26H25N3O2S/c1-5-31-22-11-8-20(9-12-22)16-27-29(25(30)21-10-7-18(3)19(4)15-21)26-28-23-13-6-17(2)14-24(23)32-26/h6-16H,5H2,1-4H3/b27-16+
InChIKeyJWPXUOYAMCJKNL-JVWAILMASA-N
MW443.57 g/mol
LogP6.30
Rot. Bonds6

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

N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44944125) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(4-ethoxyphenyl)methylideneamino]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID44944125
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC NameN-[(E)-(4-ethoxyphenyl)methylideneamino]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1ccc(/C=N/N(C(=O)c2ccc(C)c(C)c2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C26H25N3O2S/c1-5-31-22-11-8-20(9-12-22)16-27-29(25(30)21-10-7-18(3)19(4)15-21)26-28-23-13-6-17(2)14-24(23)32-26/h6-16H,5H2,1-4H3/b27-16+
InChIKeyJWPXUOYAMCJKNL-JVWAILMASA-N
XLogP6.30
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 56.30
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

4-ethoxy-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944690
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 44945294
4-benzyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944147
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 44944153
3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944566
4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945319
4-[bis(2-cyanoethyl)sulfamoyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944119
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 44942876
N-[(E)-(4-bromophenyl)methylideneamino]-4-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944001
3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945305
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 44944176
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (CID 44944125) is N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is CCOc1ccc(/C=N/N(C(=O)c2ccc(C)c(C)c2)c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is JWPXUOYAMCJKNL-JVWAILMASA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-5-31-22-11-8-20(9-12-22)16-27-29(25(30)21-10-7-18(3)19(4)15-21)26-28-23-13-6-17(2)14-24(23)32-26/h6-16H,5H2,1-4H3/b27-16+.
What are the key properties of N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 443.57 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44944125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).