(E)-N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide

C24H19N3O3S — CID 41110090

About (E)-N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide

(E)-N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 41110090) has the molecular formula C24H19N3O3S and a molecular weight of 429.50 g/mol. Its IUPAC name is (E)-N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 41110090
• Molecular Formula: C24H19N3O3S
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.11
• IUPAC Name: (E)-N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
• SMILES: Cc1ccc2nc(N(Cc3ccccc3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2c1
• InChI: InChI=1S/C24H19N3O3S/c1-17-7-13-21-22(15-17)31-24(25-21)26(16-19-5-3-2-4-6-19)23(28)14-10-18-8-11-20(12-9-18)27(29)30/h2-15H,16H2,1H3/b14-10+
• InChIKey: GGFWEYQWFKMZAG-GXDHUFHOSA-N
• XLogP: 5.76
• TPSA: 76.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 41110090) is (E)-N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is Cc1ccc2nc(N(Cc3ccccc3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2c1.

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

The InChIKey is GGFWEYQWFKMZAG-GXDHUFHOSA-N. The full InChI is InChI=1S/C24H19N3O3S/c1-17-7-13-21-22(15-17)31-24(25-21)26(16-19-5-3-2-4-6-19)23(28)14-10-18-8-11-20(12-9-18)27(29)30/h2-15H,16H2,1H3/b14-10+.

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

(E)-N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 429.50 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 41110090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).