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

C24H20N4O4S — CID 71962432

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

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 71962432) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• PubChem CID: 71962432
• Molecular Formula: C24H20N4O4S
• Molecular Weight: 460.52 g/mol
• Exact Mass: 460.12
• IUPAC Name: N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• SMILES: COc1ccc(C)c2sc(N(Cc3ccncc3)C(=O)C=Cc3cccc([N+](=O)[O-])c3)nc12
• InChI: InChI=1S/C24H20N4O4S/c1-16-6-8-20(32-2)22-23(16)33-24(26-22)27(15-18-10-12-25-13-11-18)21(29)9-7-17-4-3-5-19(14-17)28(30)31/h3-14H,15H2,1-2H3
• InChIKey: ACOZHNDUSIUGKE-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 98.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.52
LogP ≤ 5	5.16
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 N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?

The IUPAC name of N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 71962432) is N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.

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

The canonical SMILES for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is COc1ccc(C)c2sc(N(Cc3ccncc3)C(=O)C=Cc3cccc([N+](=O)[O-])c3)nc12.

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

The InChIKey is ACOZHNDUSIUGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-16-6-8-20(32-2)22-23(16)33-24(26-22)27(15-18-10-12-25-13-11-18)21(29)9-7-17-4-3-5-19(14-17)28(30)31/h3-14H,15H2,1-2H3.

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

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 460.52 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 71962432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).