(E)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide

C26H25N3O4S — CID 43986621

About (E)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 43986621) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• PubChem CID: 43986621
• Molecular Formula: C26H25N3O4S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.16
• IUPAC Name: (E)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• SMILES: CCOc1cccc2sc(N(Cc3ccccn3)C(=O)/C=C/c3ccc(OC)c(OC)c3)nc12
• InChI: InChI=1S/C26H25N3O4S/c1-4-33-21-9-7-10-23-25(21)28-26(34-23)29(17-19-8-5-6-15-27-19)24(30)14-12-18-11-13-20(31-2)22(16-18)32-3/h5-16H,4,17H2,1-3H3/b14-12+
• InChIKey: SFCBRPUFUVTNQV-WYMLVPIESA-N
• XLogP: 5.35
• TPSA: 73.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	5.35
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)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 43986621) is (E)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide is CCOc1cccc2sc(N(Cc3ccccn3)C(=O)/C=C/c3ccc(OC)c(OC)c3)nc12.

What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The InChIKey is SFCBRPUFUVTNQV-WYMLVPIESA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-4-33-21-9-7-10-23-25(21)28-26(34-23)29(17-19-8-5-6-15-27-19)24(30)14-12-18-11-13-20(31-2)22(16-18)32-3/h5-16H,4,17H2,1-3H3/b14-12+.

What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

(E)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 475.57 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 43986621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).