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

C29H23N3O3S — CID 44945943

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide
SMILESCOc1ccc(/C=N/N(C(=O)c2ccc(-c3ccccc3)cc2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C29H23N3O3S/c1-34-24-14-8-20(9-15-24)19-30-32(29-31-26-17-16-25(35-2)18-27(26)36-29)28(33)23-12-10-22(11-13-23)21-6-4-3-5-7-21/h3-19H,1-2H3/b30-19+
InChIKeyLUQDORUTFMOJMF-NDZAJKAJSA-N
MW493.59 g/mol
LogP6.66
Rot. Bonds7

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide (PubChem CID 44945943) has the molecular formula C29H23N3O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide
PubChem CID44945943
Molecular FormulaC29H23N3O3S
Molecular Weight493.59 g/mol
Exact Mass493.15
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide
SMILESCOc1ccc(/C=N/N(C(=O)c2ccc(-c3ccccc3)cc2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C29H23N3O3S/c1-34-24-14-8-20(9-15-24)19-30-32(29-31-26-17-16-25(35-2)18-27(26)36-29)28(33)23-12-10-22(11-13-23)21-6-4-3-5-7-21/h3-19H,1-2H3/b30-19+
InChIKeyLUQDORUTFMOJMF-NDZAJKAJSA-N
XLogP6.66
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 56.66
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-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 44945757
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-methylbenzamide
CID 44945936
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 44941420
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 44945294
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514
N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 44945132
4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945319
N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 44945185
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44941414
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44942692
4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942351

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide (CID 44945943) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide is COc1ccc(/C=N/N(C(=O)c2ccc(-c3ccccc3)cc2)c2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide?
The InChIKey is LUQDORUTFMOJMF-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H23N3O3S/c1-34-24-14-8-20(9-15-24)19-30-32(29-31-26-17-16-25(35-2)18-27(26)36-29)28(33)23-12-10-22(11-13-23)21-6-4-3-5-7-21/h3-19H,1-2H3/b30-19+.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide has a molecular weight of 493.59 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide is sourced from PubChem (CID 44945943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).