(E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride

C24H27Cl2N3O3S — CID 44934953

About (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride

(E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride (PubChem CID 44934953) has the molecular formula C24H27Cl2N3O3S and a molecular weight of 508.47 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride
• PubChem CID: 44934953
• Molecular Formula: C24H27Cl2N3O3S
• Molecular Weight: 508.47 g/mol
• Exact Mass: 507.12
• IUPAC Name: (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride
• SMILES: COc1ccc2sc(N(CCCN3CCOCC3)C(=O)/C=C/c3ccccc3Cl)nc2c1.Cl
• InChI: InChI=1S/C24H26ClN3O3S.ClH/c1-30-19-8-9-22-21(17-19)26-24(32-22)28(12-4-11-27-13-15-31-16-14-27)23(29)10-7-18-5-2-3-6-20(18)25;/h2-3,5-10,17H,4,11-16H2,1H3;1H/b10-7+
• InChIKey: OFTMPQZSJNLBRX-HCUGZAAXSA-N
• XLogP: 5.15
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	5.15
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-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride?

The IUPAC name of (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride (CID 44934953) is (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride?

The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride is COc1ccc2sc(N(CCCN3CCOCC3)C(=O)/C=C/c3ccccc3Cl)nc2c1.Cl.

What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride?

The InChIKey is OFTMPQZSJNLBRX-HCUGZAAXSA-N. The full InChI is InChI=1S/C24H26ClN3O3S.ClH/c1-30-19-8-9-22-21(17-19)26-24(32-22)28(12-4-11-27-13-15-31-16-14-27)23(29)10-7-18-5-2-3-6-20(18)25;/h2-3,5-10,17H,4,11-16H2,1H3;1H/b10-7+;.

What are the key properties of (E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride?

(E)-3-(2-chlorophenyl)-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride has a molecular weight of 508.47 g/mol, XLogP of 5.15, 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-(5-methoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 44934953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).