2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide

C24H20N2OS — CID 4126605

About 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide

2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide (PubChem CID 4126605) has the molecular formula C24H20N2OS and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide
• PubChem CID: 4126605
• Molecular Formula: C24H20N2OS
• Molecular Weight: 384.50 g/mol
• Exact Mass: 384.13
• IUPAC Name: 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide
• SMILES: CC(=Cc1ccccc1)C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C24H20N2OS/c1-16-8-13-21-22(14-16)28-24(26-21)19-9-11-20(12-10-19)25-23(27)17(2)15-18-6-4-3-5-7-18/h3-15H,1-2H3,(H,25,27)
• InChIKey: IUPOOYJWGMWYFK-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.50
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide?

The IUPAC name of 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide (CID 4126605) is 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide.

What is the SMILES notation for 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide?

The canonical SMILES for 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide is CC(=Cc1ccccc1)C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1.

What is the InChIKey of 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide?

The InChIKey is IUPOOYJWGMWYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2OS/c1-16-8-13-21-22(14-16)28-24(26-21)19-9-11-20(12-10-19)25-23(27)17(2)15-18-6-4-3-5-7-18/h3-15H,1-2H3,(H,25,27).

What are the key properties of 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide?

2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide has a molecular weight of 384.50 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 4126605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).