(E)-3-(4-tert-butylphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

C23H25N3OS2 — CID 18864414

About (E)-3-(4-tert-butylphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 18864414) has the molecular formula C23H25N3OS2 and a molecular weight of 423.61 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-tert-butylphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 18864414
• Molecular Formula: C23H25N3OS2
• Molecular Weight: 423.61 g/mol
• Exact Mass: 423.14
• IUPAC Name: (E)-3-(4-tert-butylphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: Cc1cccc(CSc2nnc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)s2)c1
• InChI: InChI=1S/C23H25N3OS2/c1-16-6-5-7-18(14-16)15-28-22-26-25-21(29-22)24-20(27)13-10-17-8-11-19(12-9-17)23(2,3)4/h5-14H,15H2,1-4H3,(H,24,25,27)/b13-10+
• InChIKey: TWGOMKJIIPKKJD-JLHYYAGUSA-N
• XLogP: 6.09
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.61
LogP ≤ 5	6.09
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': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 18864414) is (E)-3-(4-tert-butylphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is Cc1cccc(CSc2nnc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)s2)c1.

What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The InChIKey is TWGOMKJIIPKKJD-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H25N3OS2/c1-16-6-5-7-18(14-16)15-28-22-26-25-21(29-22)24-20(27)13-10-17-8-11-19(12-9-17)23(2,3)4/h5-14H,15H2,1-4H3,(H,24,25,27)/b13-10+.

What are the key properties of (E)-3-(4-tert-butylphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?

(E)-3-(4-tert-butylphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 423.61 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-tert-butylphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 18864414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).