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

C26H25N3O5S — CID 44944195

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

3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 44944195) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
• PubChem CID: 44944195
• Molecular Formula: C26H25N3O5S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.15
• IUPAC Name: 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
• SMILES: COc1cccc(C(=O)N(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccc(C)cc3s2)c1
• InChI: InChI=1S/C26H25N3O5S/c1-16-9-10-20-23(11-16)35-26(28-20)29(25(30)18-7-6-8-19(14-18)31-2)27-15-17-12-21(32-3)24(34-5)22(13-17)33-4/h6-15H,1-5H3/b27-15+
• InChIKey: SWCJSUWPEAGGTC-JFLMPSFJSA-N
• XLogP: 5.32
• TPSA: 82.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

The IUPAC name of 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 44944195) is 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

What is the SMILES notation for 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

The canonical SMILES for 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is COc1cccc(C(=O)N(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccc(C)cc3s2)c1.

What is the InChIKey of 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

The InChIKey is SWCJSUWPEAGGTC-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-16-9-10-20-23(11-16)35-26(28-20)29(25(30)18-7-6-8-19(14-18)31-2)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 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-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 3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44944195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).