2-[4-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide

C22H20ClN5O2S2 — CID 55328206

About 2-[4-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide

2-[4-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide (PubChem CID 55328206) has the molecular formula C22H20ClN5O2S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 2-[4-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 55328206
• Molecular Formula: C22H20ClN5O2S2
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.07
• IUPAC Name: 2-[4-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)Cc1nc(CSc2n[nH]c(COc3ccc(Cl)cc3)n2)cs1
• InChI: InChI=1S/C22H20ClN5O2S2/c1-14-4-2-3-5-18(14)25-20(29)10-21-24-16(12-31-21)13-32-22-26-19(27-28-22)11-30-17-8-6-15(23)7-9-17/h2-9,12H,10-11,13H2,1H3,(H,25,29)(H,26,27,28)
• InChIKey: VNZLJQHBAKYSGM-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide (CID 55328206) is 2-[4-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)Cc1nc(CSc2n[nH]c(COc3ccc(Cl)cc3)n2)cs1.

What is the InChIKey of 2-[4-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?

The InChIKey is VNZLJQHBAKYSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S2/c1-14-4-2-3-5-18(14)25-20(29)10-21-24-16(12-31-21)13-32-22-26-19(27-28-22)11-30-17-8-6-15(23)7-9-17/h2-9,12H,10-11,13H2,1H3,(H,25,29)(H,26,27,28).

What are the key properties of 2-[4-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide?

2-[4-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 486.02 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 55328206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).