(E)-N-[5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

C23H17N3O2S2 — CID 2294457

About (E)-N-[5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

(E)-N-[5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 2294457) has the molecular formula C23H17N3O2S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (E)-N-[5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
• PubChem CID: 2294457
• Molecular Formula: C23H17N3O2S2
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.08
• IUPAC Name: (E)-N-[5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
• SMILES: O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)c2ccc3ccccc3c2)s1
• InChI: InChI=1S/C23H17N3O2S2/c27-20(19-12-11-17-8-4-5-9-18(17)14-19)15-29-23-26-25-22(30-23)24-21(28)13-10-16-6-2-1-3-7-16/h1-14H,15H2,(H,24,25,28)/b13-10+
• InChIKey: QHWRRGJHMISWLG-JLHYYAGUSA-N
• XLogP: 5.32
• 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	431.54
LogP ≤ 5	5.32
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-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (CID 2294457) is (E)-N-[5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)c2ccc3ccccc3c2)s1.

What is the InChIKey of (E)-N-[5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?

The InChIKey is QHWRRGJHMISWLG-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H17N3O2S2/c27-20(19-12-11-17-8-4-5-9-18(17)14-19)15-29-23-26-25-22(30-23)24-21(28)13-10-16-6-2-1-3-7-16/h1-14H,15H2,(H,24,25,28)/b13-10+.

What are the key properties of (E)-N-[5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?

(E)-N-[5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 431.54 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 2294457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).