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

C25H19N3O3S — CID 108747987

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

(E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 108747987) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 108747987
• Molecular Formula: C25H19N3O3S
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.11
• IUPAC Name: (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: Cc1ccccc1-c1nc(-c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)cs1
• InChI: InChI=1S/C25H19N3O3S/c1-17-4-2-3-5-22(17)25-27-23(16-32-25)19-9-11-20(12-10-19)26-24(29)15-8-18-6-13-21(14-7-18)28(30)31/h2-16H,1H3,(H,26,29)/b15-8+
• InChIKey: CUKDAQPSRLFLSK-OVCLIPMQSA-N
• XLogP: 6.35
• TPSA: 85.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	6.35
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 (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide (CID 108747987) is (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide is Cc1ccccc1-c1nc(-c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)cs1.

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

The InChIKey is CUKDAQPSRLFLSK-OVCLIPMQSA-N. The full InChI is InChI=1S/C25H19N3O3S/c1-17-4-2-3-5-22(17)25-27-23(16-32-25)19-9-11-20(12-10-19)26-24(29)15-8-18-6-13-21(14-7-18)28(30)31/h2-16H,1H3,(H,26,29)/b15-8+.

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

(E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 441.51 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108747987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).