2-(2,4-dichlorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

C22H17Cl2N3O2S2 — CID 18864577

About 2-(2,4-dichlorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

2-(2,4-dichlorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 18864577) has the molecular formula C22H17Cl2N3O2S2 and a molecular weight of 490.44 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
• PubChem CID: 18864577
• Molecular Formula: C22H17Cl2N3O2S2
• Molecular Weight: 490.44 g/mol
• Exact Mass: 489.01
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
• SMILES: CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnc(SCc2cccc3ccccc23)s1
• InChI: InChI=1S/C22H17Cl2N3O2S2/c1-13(29-19-10-9-16(23)11-18(19)24)20(28)25-21-26-27-22(31-21)30-12-15-7-4-6-14-5-2-3-8-17(14)15/h2-11,13H,12H2,1H3,(H,25,26,28)
• InChIKey: RZCSQINDYDHAOV-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.44
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 18864577) is 2-(2,4-dichlorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.

What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnc(SCc2cccc3ccccc23)s1.

What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?

The InChIKey is RZCSQINDYDHAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2S2/c1-13(29-19-10-9-16(23)11-18(19)24)20(28)25-21-26-27-22(31-21)30-12-15-7-4-6-14-5-2-3-8-17(14)15/h2-11,13H,12H2,1H3,(H,25,26,28).

What are the key properties of 2-(2,4-dichlorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?

2-(2,4-dichlorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 490.44 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 18864577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).