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

C26H25N3O2S2 — CID 44944176

IUPACN-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESCCOc1ccc(/C=N/N(C(=O)CCSc2ccccc2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C26H25N3O2S2/c1-3-31-21-12-10-20(11-13-21)18-27-29(25(30)15-16-32-22-7-5-4-6-8-22)26-28-23-14-9-19(2)17-24(23)33-26/h4-14,17-18H,3,15-16H2,1-2H3/b27-18+
InChIKeyHCJGZSJLKOGUJO-OVVQPSECSA-N
MW475.64 g/mol
LogP6.55
Rot. Bonds9

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

N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide (PubChem CID 44944176) has the molecular formula C26H25N3O2S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
PubChem CID44944176
Molecular FormulaC26H25N3O2S2
Molecular Weight475.64 g/mol
Exact Mass475.14
IUPAC NameN-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
SMILESCCOc1ccc(/C=N/N(C(=O)CCSc2ccccc2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C26H25N3O2S2/c1-3-31-21-12-10-20(11-13-21)18-27-29(25(30)15-16-32-22-7-5-4-6-8-22)26-28-23-14-9-19(2)17-24(23)33-26/h4-14,17-18H,3,15-16H2,1-2H3/b27-18+
InChIKeyHCJGZSJLKOGUJO-OVVQPSECSA-N
XLogP6.55
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 56.55
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

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
4-ethoxy-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944690
N-[(E)-(4-ethoxyphenyl)methylideneamino]-3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944125
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 44942876
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 44945294
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-2-phenoxyacetamide
CID 44942082
3-(benzenesulfonyl)-N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 44943986
N-(1,3-benzothiazol-2-yl)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 7543226
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 44944142
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 7543629
N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 44944748

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The IUPAC name of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide (CID 44944176) is N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide is CCOc1ccc(/C=N/N(C(=O)CCSc2ccccc2)c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
The InChIKey is HCJGZSJLKOGUJO-OVVQPSECSA-N. The full InChI is InChI=1S/C26H25N3O2S2/c1-3-31-21-12-10-20(11-13-21)18-27-29(25(30)15-16-32-22-7-5-4-6-8-22)26-28-23-14-9-19(2)17-24(23)33-26/h4-14,17-18H,3,15-16H2,1-2H3/b27-18+.
What are the key properties of N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide?
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide has a molecular weight of 475.64 g/mol, XLogP of 6.55, 9 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-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide is sourced from PubChem (CID 44944176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).