(E)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-thiophen-2-ylprop-2-enamide

C20H21N3O3S2 — CID 7512519

About (E)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-thiophen-2-ylprop-2-enamide

(E)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 7512519) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (E)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-thiophen-2-ylprop-2-enamide
• PubChem CID: 7512519
• Molecular Formula: C20H21N3O3S2
• Molecular Weight: 415.54 g/mol
• Exact Mass: 415.10
• IUPAC Name: (E)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-thiophen-2-ylprop-2-enamide
• SMILES: CN(C)CCCN(C(=O)/C=C/c1cccs1)c1nc2cc3c(cc2s1)OCO3
• InChI: InChI=1S/C20H21N3O3S2/c1-22(2)8-4-9-23(19(24)7-6-14-5-3-10-27-14)20-21-15-11-16-17(26-13-25-16)12-18(15)28-20/h3,5-7,10-12H,4,8-9,13H2,1-2H3/b7-6+
• InChIKey: LWLUUHSRMCJSJJ-VOTSOKGWSA-N
• XLogP: 4.08
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.54
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-thiophen-2-ylprop-2-enamide?

The IUPAC name of (E)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-thiophen-2-ylprop-2-enamide (CID 7512519) is (E)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-thiophen-2-ylprop-2-enamide.

What is the SMILES notation for (E)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-thiophen-2-ylprop-2-enamide?

The canonical SMILES for (E)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-thiophen-2-ylprop-2-enamide is CN(C)CCCN(C(=O)/C=C/c1cccs1)c1nc2cc3c(cc2s1)OCO3.

What is the InChIKey of (E)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-thiophen-2-ylprop-2-enamide?

The InChIKey is LWLUUHSRMCJSJJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-22(2)8-4-9-23(19(24)7-6-14-5-3-10-27-14)20-21-15-11-16-17(26-13-25-16)12-18(15)28-20/h3,5-7,10-12H,4,8-9,13H2,1-2H3/b7-6+.

What are the key properties of (E)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-thiophen-2-ylprop-2-enamide?

(E)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 415.54 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 7512519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).