3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide

C24H25N3O5S — CID 5055721

About 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide

3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 5055721) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 5055721
• Molecular Formula: C24H25N3O5S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.15
• IUPAC Name: 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: COc1cc(C=CC(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1OCCC(C)C
• InChI: InChI=1S/C24H25N3O5S/c1-16(2)12-13-32-21-10-4-17(14-22(21)31-3)5-11-23(28)26-24-25-20(15-33-24)18-6-8-19(9-7-18)27(29)30/h4-11,14-16H,12-13H2,1-3H3,(H,25,26,28)
• InChIKey: JAWBATGKTPERHG-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 103.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
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 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 5055721) is 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is COc1cc(C=CC(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1OCCC(C)C.

What is the InChIKey of 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is JAWBATGKTPERHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-16(2)12-13-32-21-10-4-17(14-22(21)31-3)5-11-23(28)26-24-25-20(15-33-24)18-6-8-19(9-7-18)27(29)30/h4-11,14-16H,12-13H2,1-3H3,(H,25,26,28).

What are the key properties of 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 467.55 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 5055721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).