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

C29H23N3O4S — CID 44946006

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
SMILESCOc1ccc(/C=N/N(C(=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C29H23N3O4S/c1-34-22-12-8-20(9-13-22)19-30-32(29-31-26-17-16-25(35-2)18-27(26)37-29)28(33)21-10-14-24(15-11-21)36-23-6-4-3-5-7-23/h3-19H,1-2H3/b30-19+
InChIKeyUUCBJUIBZUWKBR-NDZAJKAJSA-N
MW509.59 g/mol
LogP6.79
Rot. Bonds8

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide (PubChem CID 44946006) has the molecular formula C29H23N3O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
PubChem CID44946006
Molecular FormulaC29H23N3O4S
Molecular Weight509.59 g/mol
Exact Mass509.14
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
SMILESCOc1ccc(/C=N/N(C(=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C29H23N3O4S/c1-34-22-12-8-20(9-13-22)19-30-32(29-31-26-17-16-25(35-2)18-27(26)37-29)28(33)21-10-14-24(15-11-21)36-23-6-4-3-5-7-23/h3-19H,1-2H3/b30-19+
InChIKeyUUCBJUIBZUWKBR-NDZAJKAJSA-N
XLogP6.79
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 56.79
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-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 44945943
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-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
CID 44944060
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 44945757
N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 44945132
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 44945294
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
4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942351
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44946020
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 44942697

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide (CID 44946006) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide is COc1ccc(/C=N/N(C(=O)c2ccc(Oc3ccccc3)cc2)c2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide?
The InChIKey is UUCBJUIBZUWKBR-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H23N3O4S/c1-34-22-12-8-20(9-13-22)19-30-32(29-31-26-17-16-25(35-2)18-27(26)37-29)28(33)21-10-14-24(15-11-21)36-23-6-4-3-5-7-23/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-phenoxybenzamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide has a molecular weight of 509.59 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-phenoxybenzamide is sourced from PubChem (CID 44946006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).