2-(4-chloro-3-methylphenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C18H14Cl3N3O2S2 — CID 3327775

About 2-(4-chloro-3-methylphenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(4-chloro-3-methylphenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 3327775) has the molecular formula C18H14Cl3N3O2S2 and a molecular weight of 474.82 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-methylphenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 3327775
• Molecular Formula: C18H14Cl3N3O2S2
• Molecular Weight: 474.82 g/mol
• Exact Mass: 472.96
• IUPAC Name: 2-(4-chloro-3-methylphenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: Cc1cc(OCC(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1Cl
• InChI: InChI=1S/C18H14Cl3N3O2S2/c1-10-6-13(4-5-14(10)20)26-8-16(25)22-17-23-24-18(28-17)27-9-11-2-3-12(19)7-15(11)21/h2-7H,8-9H2,1H3,(H,22,23,25)
• InChIKey: YDKATAALASGRSJ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.82
LogP ≤ 5	6.12
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-(4-chloro-3-methylphenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 3327775) is 2-(4-chloro-3-methylphenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is Cc1cc(OCC(=O)Nc2nnc(SCc3ccc(Cl)cc3Cl)s2)ccc1Cl.

What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is YDKATAALASGRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3N3O2S2/c1-10-6-13(4-5-14(10)20)26-8-16(25)22-17-23-24-18(28-17)27-9-11-2-3-12(19)7-15(11)21/h2-7H,8-9H2,1H3,(H,22,23,25).

What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-(4-chloro-3-methylphenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 474.82 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-methylphenoxy)-N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 3327775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).