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

C22H12Br2Cl2N2OS — CID 17318566

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

(E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 17318566) has the molecular formula C22H12Br2Cl2N2OS and a molecular weight of 583.13 g/mol. Its IUPAC name is (E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
• PubChem CID: 17318566
• Molecular Formula: C22H12Br2Cl2N2OS
• Molecular Weight: 583.13 g/mol
• Exact Mass: 579.84
• IUPAC Name: (E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1
• InChI: InChI=1S/C22H12Br2Cl2N2OS/c23-13-9-15(22-27-18-3-1-2-4-19(18)30-22)21(16(24)10-13)28-20(29)8-6-12-5-7-14(25)11-17(12)26/h1-11H,(H,28,29)/b8-6+
• InChIKey: FQKARGPHZGVGFR-SOFGYWHQSA-N
• XLogP: 8.45
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.13
LogP ≤ 5	8.45
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)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide (CID 17318566) is (E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1c(Br)cc(Br)cc1-c1nc2ccccc2s1.

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

The InChIKey is FQKARGPHZGVGFR-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H12Br2Cl2N2OS/c23-13-9-15(22-27-18-3-1-2-4-19(18)30-22)21(16(24)10-13)28-20(29)8-6-12-5-7-14(25)11-17(12)26/h1-11H,(H,28,29)/b8-6+.

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

(E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 583.13 g/mol, XLogP of 8.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 17318566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).