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

C24H21N3O3S — CID 44945936

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
SMILESCOc1ccc(/C=N/N(C(=O)c2ccc(C)cc2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C24H21N3O3S/c1-16-4-8-18(9-5-16)23(28)27(25-15-17-6-10-19(29-2)11-7-17)24-26-21-13-12-20(30-3)14-22(21)31-24/h4-15H,1-3H3/b25-15+
InChIKeyJLBPPUADQKNHRB-MFKUBSTISA-N
MW431.52 g/mol
LogP5.30
Rot. Bonds6

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide (PubChem CID 44945936) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
PubChem CID44945936
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
SMILESCOc1ccc(/C=N/N(C(=O)c2ccc(C)cc2)c2nc3ccc(OC)cc3s2)cc1
InChIInChI=1S/C24H21N3O3S/c1-16-4-8-18(9-5-16)23(28)27(25-15-17-6-10-19(29-2)11-7-17)24-26-21-13-12-20(30-3)14-22(21)31-24/h4-15H,1-3H3/b25-15+
InChIKeyJLBPPUADQKNHRB-MFKUBSTISA-N
XLogP5.30
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.30
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-[(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-(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
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44945739
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 44946006
3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944446
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 44945200
N-[(Z)-furan-2-ylmethylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 7543637
4-acetyl-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945319
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-benzothiazole-6-carboxamide
CID 44946020

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide (CID 44945936) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide is COc1ccc(/C=N/N(C(=O)c2ccc(C)cc2)c2nc3ccc(OC)cc3s2)cc1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide?
The InChIKey is JLBPPUADQKNHRB-MFKUBSTISA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-16-4-8-18(9-5-16)23(28)27(25-15-17-6-10-19(29-2)11-7-17)24-26-21-13-12-20(30-3)14-22(21)31-24/h4-15H,1-3H3/b25-15+.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide has a molecular weight of 431.52 g/mol, XLogP of 5.30, 6 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-methylbenzamide is sourced from PubChem (CID 44945936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).