(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride

C24H24ClN5O4S — CID 44909302

About (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride

(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride (PubChem CID 44909302) has the molecular formula C24H24ClN5O4S and a molecular weight of 514.01 g/mol. Its IUPAC name is (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
• PubChem CID: 44909302
• Molecular Formula: C24H24ClN5O4S
• Molecular Weight: 514.01 g/mol
• Exact Mass: 513.12
• IUPAC Name: (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
• SMILES: CCOc1ccc2nc(N(CCCn3ccnc3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2c1.Cl
• InChI: InChI=1S/C24H23N5O4S.ClH/c1-2-33-20-9-10-21-22(16-20)34-24(26-21)28(14-3-13-27-15-12-25-17-27)23(30)11-6-18-4-7-19(8-5-18)29(31)32;/h4-12,15-17H,2-3,13-14H2,1H3;1H/b11-6+
• InChIKey: DEQHHNKBMYHWML-ICSBZGNSSA-N
• XLogP: 5.36
• TPSA: 103.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.01
LogP ≤ 5	5.36
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 (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride?

The IUPAC name of (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride (CID 44909302) is (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride.

What is the SMILES notation for (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride?

The canonical SMILES for (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride is CCOc1ccc2nc(N(CCCn3ccnc3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2c1.Cl.

What is the InChIKey of (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride?

The InChIKey is DEQHHNKBMYHWML-ICSBZGNSSA-N. The full InChI is InChI=1S/C24H23N5O4S.ClH/c1-2-33-20-9-10-21-22(16-20)34-24(26-21)28(14-3-13-27-15-12-25-17-27)23(30)11-6-18-4-7-19(8-5-18)29(31)32;/h4-12,15-17H,2-3,13-14H2,1H3;1H/b11-6+;.

What are the key properties of (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride?

(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride has a molecular weight of 514.01 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 44909302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).