(E)-N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

C23H23N3O2S2 — CID 1306865

About (E)-N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

(E)-N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 1306865) has the molecular formula C23H23N3O2S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is (E)-N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
• PubChem CID: 1306865
• Molecular Formula: C23H23N3O2S2
• Molecular Weight: 437.59 g/mol
• Exact Mass: 437.12
• IUPAC Name: (E)-N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
• SMILES: CC(=O)c1c(C)cc(C)c(CSc2nnc(NC(=O)/C=C/c3ccccc3)s2)c1C
• InChI: InChI=1S/C23H23N3O2S2/c1-14-12-15(2)21(17(4)27)16(3)19(14)13-29-23-26-25-22(30-23)24-20(28)11-10-18-8-6-5-7-9-18/h5-12H,13H2,1-4H3,(H,24,25,28)/b11-10+
• InChIKey: UGRWNGSQNDUKFD-ZHACJKMWSA-N
• XLogP: 5.61
• TPSA: 71.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.59
LogP ≤ 5	5.61
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': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (CID 1306865) is (E)-N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is CC(=O)c1c(C)cc(C)c(CSc2nnc(NC(=O)/C=C/c3ccccc3)s2)c1C.

What is the InChIKey of (E)-N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?

The InChIKey is UGRWNGSQNDUKFD-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H23N3O2S2/c1-14-12-15(2)21(17(4)27)16(3)19(14)13-29-23-26-25-22(30-23)24-20(28)11-10-18-8-6-5-7-9-18/h5-12H,13H2,1-4H3,(H,24,25,28)/b11-10+.

What are the key properties of (E)-N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?

(E)-N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 437.59 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[(3-acetyl-2,4,6-trimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 1306865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).