3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide

C27H23N3O3S — CID 3548894

About 3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide

3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 3548894) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 3548894
• Molecular Formula: C27H23N3O3S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.15
• IUPAC Name: 3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: CCCc1sc(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)nc1-c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C27H23N3O3S/c1-2-6-24-26(22-14-12-21(13-15-22)20-7-4-3-5-8-20)29-27(34-24)28-25(31)18-11-19-9-16-23(17-10-19)30(32)33/h3-5,7-18H,2,6H2,1H3,(H,28,29,31)
• InChIKey: QJVDVIXKQPDSFQ-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 85.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide (CID 3548894) is 3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for 3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide is CCCc1sc(NC(=O)C=Cc2ccc([N+](=O)[O-])cc2)nc1-c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is QJVDVIXKQPDSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-2-6-24-26(22-14-12-21(13-15-22)20-7-4-3-5-8-20)29-27(34-24)28-25(31)18-11-19-9-16-23(17-10-19)30(32)33/h3-5,7-18H,2,6H2,1H3,(H,28,29,31).

What are the key properties of 3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide?

3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 469.57 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-nitrophenyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 3548894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).