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

C23H25ClN4O5S — CID 73452277

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

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride (PubChem CID 73452277) has the molecular formula C23H25ClN4O5S and a molecular weight of 505.00 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;hydrochloride.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride
• PubChem CID: 73452277
• Molecular Formula: C23H25ClN4O5S
• Molecular Weight: 505.00 g/mol
• Exact Mass: 504.12
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride
• SMILES: COc1ccc2nc(N(CCN3CCOCC3)C(=O)C=Cc3cccc([N+](=O)[O-])c3)sc2c1.Cl
• InChI: InChI=1S/C23H24N4O5S.ClH/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;1H
• InChIKey: CEMAYFWUCKITKV-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 98.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.00
LogP ≤ 5	4.01
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;hydrochloride?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride (CID 73452277) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride.

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;hydrochloride?

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

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

The InChIKey is CEMAYFWUCKITKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S.ClH/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;1H.

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;hydrochloride?

N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride has a molecular weight of 505.00 g/mol, XLogP of 4.01, 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;hydrochloride is sourced from PubChem (CID 73452277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).