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

C23H16Cl2N2OS — CID 6048381

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

(E)-3-(2,6-dichlorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide (PubChem CID 6048381) has the molecular formula C23H16Cl2N2OS and a molecular weight of 439.37 g/mol. Its IUPAC name is (E)-3-(2,6-dichlorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2,6-dichlorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
• PubChem CID: 6048381
• Molecular Formula: C23H16Cl2N2OS
• Molecular Weight: 439.37 g/mol
• Exact Mass: 438.04
• IUPAC Name: (E)-3-(2,6-dichlorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)/C=C/c4c(Cl)cccc4Cl)cc3)sc2c1
• InChI: InChI=1S/C23H16Cl2N2OS/c1-14-5-11-20-21(13-14)29-23(27-20)15-6-8-16(9-7-15)26-22(28)12-10-17-18(24)3-2-4-19(17)25/h2-13H,1H3,(H,26,28)/b12-10+
• InChIKey: HAVXFVCZJKZECX-ZRDIBKRKSA-N
• XLogP: 7.23
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.37
LogP ≤ 5	7.23
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 (E)-3-(2,6-dichlorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(2,6-dichlorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide (CID 6048381) is (E)-3-(2,6-dichlorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-(2,6-dichlorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide is Cc1ccc2nc(-c3ccc(NC(=O)/C=C/c4c(Cl)cccc4Cl)cc3)sc2c1.

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

The InChIKey is HAVXFVCZJKZECX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H16Cl2N2OS/c1-14-5-11-20-21(13-14)29-23(27-20)15-6-8-16(9-7-15)26-22(28)12-10-17-18(24)3-2-4-19(17)25/h2-13H,1H3,(H,26,28)/b12-10+.

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

(E)-3-(2,6-dichlorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 439.37 g/mol, XLogP of 7.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,6-dichlorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 6048381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).