(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide

C23H23BrN4O4S — CID 43999170

About (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide

(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 43999170) has the molecular formula C23H23BrN4O4S and a molecular weight of 531.43 g/mol. Its IUPAC name is (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 43999170
• Molecular Formula: C23H23BrN4O4S
• Molecular Weight: 531.43 g/mol
• Exact Mass: 530.06
• IUPAC Name: (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(CCCN1CCOCC1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C23H23BrN4O4S/c24-18-5-8-20-21(16-18)33-23(25-20)27(11-1-10-26-12-14-32-15-13-26)22(29)9-4-17-2-6-19(7-3-17)28(30)31/h2-9,16H,1,10-15H2/b9-4+
• InChIKey: FFMFRQPNRNUJFV-RUDMXATFSA-N
• XLogP: 4.74
• TPSA: 88.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.43
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide (CID 43999170) is (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N(CCCN1CCOCC1)c1nc2ccc(Br)cc2s1.

What is the InChIKey of (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is FFMFRQPNRNUJFV-RUDMXATFSA-N. The full InChI is InChI=1S/C23H23BrN4O4S/c24-18-5-8-20-21(16-18)33-23(25-20)27(11-1-10-26-12-14-32-15-13-26)22(29)9-4-17-2-6-19(7-3-17)28(30)31/h2-9,16H,1,10-15H2/b9-4+.

What are the key properties of (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide?

(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 531.43 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 43999170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).