(E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide

C21H24ClN3O2S2 — CID 41076375

About (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 41076375) has the molecular formula C21H24ClN3O2S2 and a molecular weight of 450.03 g/mol. Its IUPAC name is (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
• PubChem CID: 41076375
• Molecular Formula: C21H24ClN3O2S2
• Molecular Weight: 450.03 g/mol
• Exact Mass: 449.10
• IUPAC Name: (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
• SMILES: CCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2c(OC)ccc(Cl)c2s1
• InChI: InChI=1S/C21H24ClN3O2S2/c1-4-24(5-2)12-13-25(18(26)11-8-15-7-6-14-28-15)21-23-19-17(27-3)10-9-16(22)20(19)29-21/h6-11,14H,4-5,12-13H2,1-3H3/b11-8+
• InChIKey: GKCSUANUKLCBRB-DHZHZOJOSA-N
• XLogP: 5.41
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.03
LogP ≤ 5	5.41
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)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide?

The IUPAC name of (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide (CID 41076375) is (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide.

What is the SMILES notation for (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide?

The canonical SMILES for (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide is CCN(CC)CCN(C(=O)/C=C/c1cccs1)c1nc2c(OC)ccc(Cl)c2s1.

What is the InChIKey of (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide?

The InChIKey is GKCSUANUKLCBRB-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H24ClN3O2S2/c1-4-24(5-2)12-13-25(18(26)11-8-15-7-6-14-28-15)21-23-19-17(27-3)10-9-16(22)20(19)29-21/h6-11,14H,4-5,12-13H2,1-3H3/b11-8+.

What are the key properties of (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide?

(E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 450.03 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 41076375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).