N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

C26H25N3O5S — CID 44945392

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc2nc(N(/N=C/c3cc(OC)c(OC)c(OC)c3)C(=O)c3ccc(C)cc3)sc2c1
InChIInChI=1S/C26H25N3O5S/c1-16-6-8-18(9-7-16)25(30)29(26-28-20-11-10-19(31-2)14-23(20)35-26)27-15-17-12-21(32-3)24(34-5)22(13-17)33-4/h6-15H,1-5H3/b27-15+
InChIKeyBHHKGIPRSHSPBU-JFLMPSFJSA-N
MW491.57 g/mol
LogP5.32
Rot. Bonds8

About N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 44945392) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
PubChem CID44945392
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc2nc(N(/N=C/c3cc(OC)c(OC)c(OC)c3)C(=O)c3ccc(C)cc3)sc2c1
InChIInChI=1S/C26H25N3O5S/c1-16-6-8-18(9-7-16)25(30)29(26-28-20-11-10-19(31-2)14-23(20)35-26)27-15-17-12-21(32-3)24(34-5)22(13-17)33-4/h6-15H,1-5H3/b27-15+
InChIKeyBHHKGIPRSHSPBU-JFLMPSFJSA-N
XLogP5.32
TPSA82.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44945409
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936
3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44944195
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44942986
2,3-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44945485
2,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44944275
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
4-[benzyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44945473
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 44945943
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44945440
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942306

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 44945392) is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is COc1ccc2nc(N(/N=C/c3cc(OC)c(OC)c(OC)c3)C(=O)c3ccc(C)cc3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is BHHKGIPRSHSPBU-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-16-6-8-18(9-7-16)25(30)29(26-28-20-11-10-19(31-2)14-23(20)35-26)27-15-17-12-21(32-3)24(34-5)22(13-17)33-4/h6-15H,1-5H3/b27-15+.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 491.57 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44945392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).