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

C23H21N3O5S2 — CID 44945578

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

3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (PubChem CID 44945578) has the molecular formula C23H21N3O5S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• PubChem CID: 44945578
• Molecular Formula: C23H21N3O5S2
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.09
• IUPAC Name: 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
• SMILES: COc1ccc2nc(N(/N=C/c3cccs3)C(=O)c3cc(OC)c(OC)c(OC)c3)sc2c1
• InChI: InChI=1S/C23H21N3O5S2/c1-28-15-7-8-17-20(12-15)33-23(25-17)26(24-13-16-6-5-9-32-16)22(27)14-10-18(29-2)21(31-4)19(11-14)30-3/h5-13H,1-4H3/b24-13+
• InChIKey: ZIRYTUPCKVFBCQ-ZMOGYAJESA-N
• XLogP: 5.07
• TPSA: 82.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-thiophen-2-ylmethylideneamino]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (CID 44945578) is 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

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

The canonical SMILES for 3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is COc1ccc2nc(N(/N=C/c3cccs3)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)-thiophen-2-ylmethylideneamino]benzamide?

The InChIKey is ZIRYTUPCKVFBCQ-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H21N3O5S2/c1-28-15-7-8-17-20(12-15)33-23(25-17)26(24-13-16-6-5-9-32-16)22(27)14-10-18(29-2)21(31-4)19(11-14)30-3/h5-13H,1-4H3/b24-13+.

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

3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide has a molecular weight of 483.57 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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)-thiophen-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 44945578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).