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

C20H16BrN5OS2 — CID 41190107

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

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 41190107) has the molecular formula C20H16BrN5OS2 and a molecular weight of 486.42 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-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-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 41190107
• Molecular Formula: C20H16BrN5OS2
• Molecular Weight: 486.42 g/mol
• Exact Mass: 485.00
• IUPAC Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1
• InChI: InChI=1S/C20H16BrN5OS2/c1-12-2-4-14(5-3-12)18-24-25-20(28)26(18)10-17(27)23-19-22-16(11-29-19)13-6-8-15(21)9-7-13/h2-9,11H,10H2,1H3,(H,25,28)(H,22,23,27)
• InChIKey: FUQANUWJSBRVCX-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.42
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-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-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 41190107) is N-[4-(4-bromophenyl)-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-(4-bromophenyl)-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-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1.

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

The InChIKey is FUQANUWJSBRVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5OS2/c1-12-2-4-14(5-3-12)18-24-25-20(28)26(18)10-17(27)23-19-22-16(11-29-19)13-6-8-15(21)9-7-13/h2-9,11H,10H2,1H3,(H,25,28)(H,22,23,27).

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

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 486.42 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 41190107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).