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

C28H23N3O7S — CID 44946239

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

3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (PubChem CID 44946239) has the molecular formula C28H23N3O7S and a molecular weight of 545.57 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
• PubChem CID: 44946239
• Molecular Formula: C28H23N3O7S
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.13
• IUPAC Name: 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
• SMILES: COc1ccc2nc(N(/N=C/c3coc4ccccc4c3=O)C(=O)c3cc(OC)c(OC)c(OC)c3)sc2c1
• InChI: InChI=1S/C28H23N3O7S/c1-34-18-9-10-20-24(13-18)39-28(30-20)31(27(33)16-11-22(35-2)26(37-4)23(12-16)36-3)29-14-17-15-38-21-8-6-5-7-19(21)25(17)32/h5-15H,1-4H3/b29-14+
• InChIKey: FDEYQOWZBANWLC-IPPBACCNSA-N
• XLogP: 5.12
• TPSA: 112.69 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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)-(4-oxochromen-3-yl)methylideneamino]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide (CID 44946239) is 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide.

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

The canonical SMILES for 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide is COc1ccc2nc(N(/N=C/c3coc4ccccc4c3=O)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)-(4-oxochromen-3-yl)methylideneamino]benzamide?

The InChIKey is FDEYQOWZBANWLC-IPPBACCNSA-N. The full InChI is InChI=1S/C28H23N3O7S/c1-34-18-9-10-20-24(13-18)39-28(30-20)31(27(33)16-11-22(35-2)26(37-4)23(12-16)36-3)29-14-17-15-38-21-8-6-5-7-19(21)25(17)32/h5-15H,1-4H3/b29-14+.

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

3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide has a molecular weight of 545.57 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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)-(4-oxochromen-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 44946239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).