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

C28H29N3O8S — CID 44945409

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

3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 44945409) has the molecular formula C28H29N3O8S and a molecular weight of 567.62 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
• PubChem CID: 44945409
• Molecular Formula: C28H29N3O8S
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.17
• IUPAC Name: 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
• SMILES: COc1ccc2nc(N(/N=C/c3cc(OC)c(OC)c(OC)c3)C(=O)c3cc(OC)c(OC)c(OC)c3)sc2c1
• InChI: InChI=1S/C28H29N3O8S/c1-33-18-8-9-19-24(14-18)40-28(30-19)31(27(32)17-12-22(36-4)26(39-7)23(13-17)37-5)29-15-16-10-20(34-2)25(38-6)21(11-16)35-3/h8-15H,1-7H3/b29-15+
• InChIKey: IAXCUSZVFKSOCW-WKULSOCRSA-N
• XLogP: 5.04
• TPSA: 110.17 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 44945409) is 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

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

The canonical SMILES for 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is COc1ccc2nc(N(/N=C/c3cc(OC)c(OC)c(OC)c3)C(=O)c3cc(OC)c(OC)c(OC)c3)sc2c1.

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

The InChIKey is IAXCUSZVFKSOCW-WKULSOCRSA-N. The full InChI is InChI=1S/C28H29N3O8S/c1-33-18-8-9-19-24(14-18)40-28(30-19)31(27(32)17-12-22(36-4)26(39-7)23(13-17)37-5)29-15-16-10-20(34-2)25(38-6)21(11-16)35-3/h8-15H,1-7H3/b29-15+.

What are the key properties of 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?

3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 567.62 g/mol, XLogP of 5.04, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44945409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).