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

C24H17N3O4S — CID 5178070

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

3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 5178070) has the molecular formula C24H17N3O4S and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 5178070
• Molecular Formula: C24H17N3O4S
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.09
• IUPAC Name: 3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1
• InChI: InChI=1S/C24H17N3O4S/c28-23(14-9-17-5-4-6-19(15-17)27(29)30)26-24-25-22(16-32-24)18-10-12-21(13-11-18)31-20-7-2-1-3-8-20/h1-16H,(H,25,26,28)
• InChIKey: JSYQGRGYPKLDBW-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 94.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
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 3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 5178070) is 3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for 3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1.

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

The InChIKey is JSYQGRGYPKLDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O4S/c28-23(14-9-17-5-4-6-19(15-17)27(29)30)26-24-25-22(16-32-24)18-10-12-21(13-11-18)31-20-7-2-1-3-8-20/h1-16H,(H,25,26,28).

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

3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 443.48 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 5178070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).