(E)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

C24H20N4O3S — CID 41117400

About (E)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 41117400) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is (E)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• PubChem CID: 41117400
• Molecular Formula: C24H20N4O3S
• Molecular Weight: 444.52 g/mol
• Exact Mass: 444.13
• IUPAC Name: (E)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• SMILES: Cc1ccc2sc(N(Cc3ccccn3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc2c1C
• InChI: InChI=1S/C24H20N4O3S/c1-16-9-11-21-23(17(16)2)26-24(32-21)27(15-19-7-3-4-13-25-19)22(29)12-10-18-6-5-8-20(14-18)28(30)31/h3-14H,15H2,1-2H3/b12-10+
• InChIKey: QNIGSXYMUNSFBN-ZRDIBKRKSA-N
• XLogP: 5.46
• TPSA: 89.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.52
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 41117400) is (E)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is Cc1ccc2sc(N(Cc3ccccn3)C(=O)/C=C/c3cccc([N+](=O)[O-])c3)nc2c1C.

What is the InChIKey of (E)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The InChIKey is QNIGSXYMUNSFBN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-16-9-11-21-23(17(16)2)26-24(32-21)27(15-19-7-3-4-13-25-19)22(29)12-10-18-6-5-8-20(14-18)28(30)31/h3-14H,15H2,1-2H3/b12-10+.

What are the key properties of (E)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

(E)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 444.52 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 41117400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).