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

C21H17N5O3S2 — CID 17471800

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

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 17471800) has the molecular formula C21H17N5O3S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 17471800
• Molecular Formula: C21H17N5O3S2
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.08
• IUPAC Name: N-[4-(1,3-benzodioxol-5-yl)-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(-c3ccc4c(c3)OCO4)cs2)cc1
• InChI: InChI=1S/C21H17N5O3S2/c1-12-2-4-13(5-3-12)19-24-25-21(30)26(19)9-18(27)23-20-22-15(10-31-20)14-6-7-16-17(8-14)29-11-28-16/h2-8,10H,9,11H2,1H3,(H,25,30)(H,22,23,27)
• InChIKey: YPEYWLUFXQLWPM-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 17471800) is N-[4-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-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(-c3ccc4c(c3)OCO4)cs2)cc1.

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

The InChIKey is YPEYWLUFXQLWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S2/c1-12-2-4-13(5-3-12)19-24-25-21(30)26(19)9-18(27)23-20-22-15(10-31-20)14-6-7-16-17(8-14)29-11-28-16/h2-8,10H,9,11H2,1H3,(H,25,30)(H,22,23,27).

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

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 451.53 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 17471800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).