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

C26H23N3O4S — CID 44945319

IUPAC4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1ccc(/C=N/N(C(=O)c2ccc(C(C)=O)cc2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C26H23N3O4S/c1-4-33-21-11-5-18(6-12-21)16-27-29(25(31)20-9-7-19(8-10-20)17(2)30)26-28-23-14-13-22(32-3)15-24(23)34-26/h5-16H,4H2,1-3H3/b27-16+
InChIKeyWICVOXQZPOWRNC-JVWAILMASA-N
MW473.55 g/mol
LogP5.59
Rot. Bonds8

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

4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44945319) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID44945319
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1ccc(/C=N/N(C(=O)c2ccc(C(C)=O)cc2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C26H23N3O4S/c1-4-33-21-11-5-18(6-12-21)16-27-29(25(31)20-9-7-19(8-10-20)17(2)30)26-28-23-14-13-22(32-3)15-24(23)34-26/h5-16H,4H2,1-3H3/b27-16+
InChIKeyWICVOXQZPOWRNC-JVWAILMASA-N
XLogP5.59
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 44945294
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 7543629
3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945305
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936
4-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44945626
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44946020
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 44946006
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 44945943
4-ethoxy-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944690
N-[(E)-(4-ethoxyphenyl)methylideneamino]-2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945387
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 44942876
N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944125

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 44945319) is 4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is CCOc1ccc(/C=N/N(C(=O)c2ccc(C(C)=O)cc2)c2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of 4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is WICVOXQZPOWRNC-JVWAILMASA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-4-33-21-11-5-18(6-12-21)16-27-29(25(31)20-9-7-19(8-10-20)17(2)30)26-28-23-14-13-22(32-3)15-24(23)34-26/h5-16H,4H2,1-3H3/b27-16+.
What are the key properties of 4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide?
4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 473.55 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44945319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).