(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide

C24H21N3OS — CID 40699764

About (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 40699764) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
• PubChem CID: 40699764
• Molecular Formula: C24H21N3OS
• Molecular Weight: 399.52 g/mol
• Exact Mass: 399.14
• IUPAC Name: (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
• SMILES: Cc1cc(C)c2nc(N(Cc3ccccn3)C(=O)/C=C/c3ccccc3)sc2c1
• InChI: InChI=1S/C24H21N3OS/c1-17-14-18(2)23-21(15-17)29-24(26-23)27(16-20-10-6-7-13-25-20)22(28)12-11-19-8-4-3-5-9-19/h3-15H,16H2,1-2H3/b12-11+
• InChIKey: GJMDKYRWQXZYAB-VAWYXSNFSA-N
• XLogP: 5.55
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.52
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 40699764) is (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide is Cc1cc(C)c2nc(N(Cc3ccccn3)C(=O)/C=C/c3ccccc3)sc2c1.

What is the InChIKey of (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide?

The InChIKey is GJMDKYRWQXZYAB-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H21N3OS/c1-17-14-18(2)23-21(15-17)29-24(26-23)27(16-20-10-6-7-13-25-20)22(28)12-11-19-8-4-3-5-9-19/h3-15H,16H2,1-2H3/b12-11+.

What are the key properties of (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide?

(E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 399.52 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 40699764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).