(E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide

C21H25N3OS2 — CID 7511489

About (E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide

(E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 7511489) has the molecular formula C21H25N3OS2 and a molecular weight of 399.59 g/mol. Its IUPAC name is (E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
• PubChem CID: 7511489
• Molecular Formula: C21H25N3OS2
• Molecular Weight: 399.59 g/mol
• Exact Mass: 399.14
• IUPAC Name: (E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
• SMILES: CCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2c(C)cccc2s1
• InChI: InChI=1S/C21H25N3OS2/c1-4-23(5-2)13-14-24(19(25)12-11-17-9-7-15-26-17)21-22-20-16(3)8-6-10-18(20)27-21/h6-12,15H,4-5,13-14H2,1-3H3/b12-11+
• InChIKey: YTPICVABWJTAGO-VAWYXSNFSA-N
• XLogP: 5.05
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.59
LogP ≤ 5	5.05
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-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?

The IUPAC name of (E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide (CID 7511489) is (E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide.

What is the SMILES notation for (E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?

The canonical SMILES for (E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is CCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2c(C)cccc2s1.

What is the InChIKey of (E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?

The InChIKey is YTPICVABWJTAGO-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H25N3OS2/c1-4-23(5-2)13-14-24(19(25)12-11-17-9-7-15-26-17)21-22-20-16(3)8-6-10-18(20)27-21/h6-12,15H,4-5,13-14H2,1-3H3/b12-11+.

What are the key properties of (E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide?

(E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 399.59 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 7511489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).