(E)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide;hydrochloride

C23H22Cl2N4O2S — CID 44909233

About (E)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide;hydrochloride

(E)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide;hydrochloride (PubChem CID 44909233) has the molecular formula C23H22Cl2N4O2S and a molecular weight of 489.43 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide;hydrochloride
• PubChem CID: 44909233
• Molecular Formula: C23H22Cl2N4O2S
• Molecular Weight: 489.43 g/mol
• Exact Mass: 488.08
• IUPAC Name: (E)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide;hydrochloride
• SMILES: COc1ccc2nc(N(CCCn3ccnc3)C(=O)/C=C/c3ccccc3Cl)sc2c1.Cl
• InChI: InChI=1S/C23H21ClN4O2S.ClH/c1-30-18-8-9-20-21(15-18)31-23(26-20)28(13-4-12-27-14-11-25-16-27)22(29)10-7-17-5-2-3-6-19(17)24;/h2-3,5-11,14-16H,4,12-13H2,1H3;1H/b10-7+
• InChIKey: GMOAAXPGKMLPQO-HCUGZAAXSA-N
• XLogP: 5.71
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.43
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide;hydrochloride?

The IUPAC name of (E)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide;hydrochloride (CID 44909233) is (E)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide;hydrochloride.

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

The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide;hydrochloride is COc1ccc2nc(N(CCCn3ccnc3)C(=O)/C=C/c3ccccc3Cl)sc2c1.Cl.

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

The InChIKey is GMOAAXPGKMLPQO-HCUGZAAXSA-N. The full InChI is InChI=1S/C23H21ClN4O2S.ClH/c1-30-18-8-9-20-21(15-18)31-23(26-20)28(13-4-12-27-14-11-25-16-27)22(29)10-7-17-5-2-3-6-19(17)24;/h2-3,5-11,14-16H,4,12-13H2,1H3;1H/b10-7+;.

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

(E)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide;hydrochloride has a molecular weight of 489.43 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 44909233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).