N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide

C25H23N3O3S — CID 44945294

IUPACN-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
SMILESCCOc1ccc(/C=N/N(C(=O)c2ccc(C)cc2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C25H23N3O3S/c1-4-31-20-11-7-18(8-12-20)16-26-28(24(29)19-9-5-17(2)6-10-19)25-27-22-14-13-21(30-3)15-23(22)32-25/h5-16H,4H2,1-3H3/b26-16+
InChIKeyHHZVHZJUTFPFIA-WGOQTCKBSA-N
MW445.54 g/mol
LogP5.69
Rot. Bonds7

About N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide

N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide (PubChem CID 44945294) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
PubChem CID44945294
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC NameN-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
SMILESCCOc1ccc(/C=N/N(C(=O)c2ccc(C)cc2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C25H23N3O3S/c1-4-31-20-11-7-18(8-12-20)16-26-28(24(29)19-9-5-17(2)6-10-19)25-27-22-14-13-21(30-3)15-23(22)32-25/h5-16H,4H2,1-3H3/b26-16+
InChIKeyHHZVHZJUTFPFIA-WGOQTCKBSA-N
XLogP5.69
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936
4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945319
4-ethoxy-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944690
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 7543629
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44945739
3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945305
N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944125
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514
4-benzyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944147
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 44945943
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44945392
N-[(E)-(4-bromophenyl)methylideneamino]-4-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944001

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide?
The IUPAC name of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide (CID 44945294) is N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide.
What is the SMILES notation for N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide?
The canonical SMILES for N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide is CCOc1ccc(/C=N/N(C(=O)c2ccc(C)cc2)c2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide?
The InChIKey is HHZVHZJUTFPFIA-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-4-31-20-11-7-18(8-12-20)16-26-28(24(29)19-9-5-17(2)6-10-19)25-27-22-14-13-21(30-3)15-23(22)32-25/h5-16H,4H2,1-3H3/b26-16+.
What are the key properties of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide?
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide has a molecular weight of 445.54 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide is sourced from PubChem (CID 44945294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).