(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride

C24H24ClN5O5S — CID 44909666

About (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride

(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride (PubChem CID 44909666) has the molecular formula C24H24ClN5O5S and a molecular weight of 530.01 g/mol. Its IUPAC name is (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride
• PubChem CID: 44909666
• Molecular Formula: C24H24ClN5O5S
• Molecular Weight: 530.01 g/mol
• Exact Mass: 529.12
• IUPAC Name: (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride
• SMILES: COc1ccc(OC)c2sc(N(CCCn3ccnc3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc12.Cl
• InChI: InChI=1S/C24H23N5O5S.ClH/c1-33-19-8-9-20(34-2)23-22(19)26-24(35-23)28(13-4-12-27-14-11-25-16-27)21(30)10-7-17-5-3-6-18(15-17)29(31)32;/h3,5-11,14-16H,4,12-13H2,1-2H3;1H/b10-7+
• InChIKey: FEPDWQPXGLTOAJ-HCUGZAAXSA-N
• XLogP: 4.98
• TPSA: 112.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.01
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride?

The IUPAC name of (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride (CID 44909666) is (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride.

What is the SMILES notation for (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride?

The canonical SMILES for (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride is COc1ccc(OC)c2sc(N(CCCn3ccnc3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc12.Cl.

What is the InChIKey of (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride?

The InChIKey is FEPDWQPXGLTOAJ-HCUGZAAXSA-N. The full InChI is InChI=1S/C24H23N5O5S.ClH/c1-33-19-8-9-20(34-2)23-22(19)26-24(35-23)28(13-4-12-27-14-11-25-16-27)21(30)10-7-17-5-3-6-18(15-17)29(31)32;/h3,5-11,14-16H,4,12-13H2,1-2H3;1H/b10-7+;.

What are the key properties of (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride?

(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride has a molecular weight of 530.01 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 44909666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).