(E)-3-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide

C24H20ClN3O2S — CID 41055892

About (E)-3-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-3-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 41055892) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• PubChem CID: 41055892
• Molecular Formula: C24H20ClN3O2S
• Molecular Weight: 449.96 g/mol
• Exact Mass: 449.10
• IUPAC Name: (E)-3-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• SMILES: CCOc1ccc2nc(N(Cc3ccccn3)C(=O)/C=C/c3ccccc3Cl)sc2c1
• InChI: InChI=1S/C24H20ClN3O2S/c1-2-30-19-11-12-21-22(15-19)31-24(27-21)28(16-18-8-5-6-14-26-18)23(29)13-10-17-7-3-4-9-20(17)25/h3-15H,2,16H2,1H3/b13-10+
• InChIKey: MKLVOVKWHYSXFF-JLHYYAGUSA-N
• XLogP: 5.99
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.96
LogP ≤ 5	5.99
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)-3-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-3-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 41055892) is (E)-3-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide is CCOc1ccc2nc(N(Cc3ccccn3)C(=O)/C=C/c3ccccc3Cl)sc2c1.

What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The InChIKey is MKLVOVKWHYSXFF-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c1-2-30-19-11-12-21-22(15-19)31-24(27-21)28(16-18-8-5-6-14-26-18)23(29)13-10-17-7-3-4-9-20(17)25/h3-15H,2,16H2,1H3/b13-10+.

What are the key properties of (E)-3-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

(E)-3-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 449.96 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 41055892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).