N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

C24H20N4O5S — CID 71962433

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 71962433) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• PubChem CID: 71962433
• Molecular Formula: C24H20N4O5S
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.12
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• SMILES: COc1ccc(OC)c2sc(N(Cc3ccncc3)C(=O)C=Cc3ccc([N+](=O)[O-])cc3)nc12
• InChI: InChI=1S/C24H20N4O5S/c1-32-19-8-9-20(33-2)23-22(19)26-24(34-23)27(15-17-11-13-25-14-12-17)21(29)10-5-16-3-6-18(7-4-16)28(30)31/h3-14H,15H2,1-2H3
• InChIKey: AGZIXQCKAZTYPU-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 107.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 71962433) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is COc1ccc(OC)c2sc(N(Cc3ccncc3)C(=O)C=Cc3ccc([N+](=O)[O-])cc3)nc12.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?

The InChIKey is AGZIXQCKAZTYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5S/c1-32-19-8-9-20(33-2)23-22(19)26-24(34-23)27(15-17-11-13-25-14-12-17)21(29)10-5-16-3-6-18(7-4-16)28(30)31/h3-14H,15H2,1-2H3.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 476.51 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 71962433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).