(E)-N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride

C20H24ClN3OS2 — CID 24761883

About (E)-N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride

(E)-N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride (PubChem CID 24761883) has the molecular formula C20H24ClN3OS2 and a molecular weight of 422.02 g/mol. Its IUPAC name is (E)-N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
• PubChem CID: 24761883
• Molecular Formula: C20H24ClN3OS2
• Molecular Weight: 422.02 g/mol
• Exact Mass: 421.10
• IUPAC Name: (E)-N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride
• SMILES: Cc1ccc2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc2c1C.Cl
• InChI: InChI=1S/C20H23N3OS2.ClH/c1-14-7-9-17-19(15(14)2)21-20(26-17)23(12-11-22(3)4)18(24)10-8-16-6-5-13-25-16;/h5-10,13H,11-12H2,1-4H3;1H/b10-8+
• InChIKey: STAFVKIDNKYHGF-VRTOBVRTSA-N
• XLogP: 5.00
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.02
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?

The IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride (CID 24761883) is (E)-N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride.

What is the SMILES notation for (E)-N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?

The canonical SMILES for (E)-N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride is Cc1ccc2sc(N(CCN(C)C)C(=O)/C=C/c3cccs3)nc2c1C.Cl.

What is the InChIKey of (E)-N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?

The InChIKey is STAFVKIDNKYHGF-VRTOBVRTSA-N. The full InChI is InChI=1S/C20H23N3OS2.ClH/c1-14-7-9-17-19(15(14)2)21-20(26-17)23(12-11-22(3)4)18(24)10-8-16-6-5-13-25-16;/h5-10,13H,11-12H2,1-4H3;1H/b10-8+;.

What are the key properties of (E)-N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride?

(E)-N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride has a molecular weight of 422.02 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide;hydrochloride is sourced from PubChem (CID 24761883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).