N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide

C23H24N4O5S — CID 73452278

About N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 73452278) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 73452278
• Molecular Formula: C23H24N4O5S
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.15
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide
• SMILES: COc1ccc2nc(N(CCN3CCOCC3)C(=O)C=Cc3cccc([N+](=O)[O-])c3)sc2c1
• InChI: InChI=1S/C23H24N4O5S/c1-31-19-6-7-20-21(16-19)33-23(24-20)26(10-9-25-11-13-32-14-12-25)22(28)8-5-17-3-2-4-18(15-17)27(29)30/h2-8,15-16H,9-14H2,1H3
• InChIKey: XKGVYEHYJHZSBJ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 98.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide (CID 73452278) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide is COc1ccc2nc(N(CCN3CCOCC3)C(=O)C=Cc3cccc([N+](=O)[O-])c3)sc2c1.

What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide?

The InChIKey is XKGVYEHYJHZSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-31-19-6-7-20-21(16-19)33-23(24-20)26(10-9-25-11-13-32-14-12-25)22(28)8-5-17-3-2-4-18(15-17)27(29)30/h2-8,15-16H,9-14H2,1H3.

What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide?

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 468.54 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 73452278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).