N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C21H18FN5O2S2 — CID 41220887

About N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 41220887) has the molecular formula C21H18FN5O2S2 and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 41220887
• Molecular Formula: C21H18FN5O2S2
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.09
• IUPAC Name: N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: COc1ccc(-c2csc(NC(=O)Cn3c(-c4ccc(C)cc4)n[nH]c3=S)n2)cc1F
• InChI: InChI=1S/C21H18FN5O2S2/c1-12-3-5-13(6-4-12)19-25-26-21(30)27(19)10-18(28)24-20-23-16(11-31-20)14-7-8-17(29-2)15(22)9-14/h3-9,11H,10H2,1-2H3,(H,26,30)(H,23,24,28)
• InChIKey: HJTBGUJRMWTIGM-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 41220887) is N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

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

The canonical SMILES for N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is COc1ccc(-c2csc(NC(=O)Cn3c(-c4ccc(C)cc4)n[nH]c3=S)n2)cc1F.

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

The InChIKey is HJTBGUJRMWTIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S2/c1-12-3-5-13(6-4-12)19-25-26-21(30)27(19)10-18(28)24-20-23-16(11-31-20)14-7-8-17(29-2)15(22)9-14/h3-9,11H,10H2,1-2H3,(H,26,30)(H,23,24,28).

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

N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 455.54 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 41220887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).