N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide;hydrochloride

C26H28ClN3O6S — CID 44936504

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide;hydrochloride

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide;hydrochloride (PubChem CID 44936504) has the molecular formula C26H28ClN3O6S and a molecular weight of 546.05 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide;hydrochloride
• PubChem CID: 44936504
• Molecular Formula: C26H28ClN3O6S
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.14
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide;hydrochloride
• SMILES: COc1ccc(OC)c2sc(N(CCCN3CCOCC3)C(=O)c3cc4ccccc4oc3=O)nc12.Cl
• InChI: InChI=1S/C26H27N3O6S.ClH/c1-32-20-8-9-21(33-2)23-22(20)27-26(36-23)29(11-5-10-28-12-14-34-15-13-28)24(30)18-16-17-6-3-4-7-19(17)35-25(18)31;/h3-4,6-9,16H,5,10-15H2,1-2H3;1H
• InChIKey: FNDZKEIVLFVJQR-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 94.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide;hydrochloride?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide;hydrochloride (CID 44936504) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide;hydrochloride.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide;hydrochloride?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide;hydrochloride is COc1ccc(OC)c2sc(N(CCCN3CCOCC3)C(=O)c3cc4ccccc4oc3=O)nc12.Cl.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide;hydrochloride?

The InChIKey is FNDZKEIVLFVJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S.ClH/c1-32-20-8-9-21(33-2)23-22(20)27-26(36-23)29(11-5-10-28-12-14-34-15-13-28)24(30)18-16-17-6-3-4-7-19(17)35-25(18)31;/h3-4,6-9,16H,5,10-15H2,1-2H3;1H.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide;hydrochloride?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide;hydrochloride has a molecular weight of 546.05 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide;hydrochloride is sourced from PubChem (CID 44936504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).