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

C19H17N5O2S3 — CID 42009801

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

2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]acetamide (PubChem CID 42009801) has the molecular formula C19H17N5O2S3 and a molecular weight of 443.58 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 42009801
• Molecular Formula: C19H17N5O2S3
• Molecular Weight: 443.58 g/mol
• Exact Mass: 443.05
• IUPAC Name: 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]acetamide
• SMILES: COc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2nc(-c3ccc(C)s3)cs2)cc1
• InChI: InChI=1S/C19H17N5O2S3/c1-11-3-8-15(29-11)14-10-28-18(20-14)21-16(25)9-24-17(22-23-19(24)27)12-4-6-13(26-2)7-5-12/h3-8,10H,9H2,1-2H3,(H,23,27)(H,20,21,25)
• InChIKey: MDEUAGOHQARUQS-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.58
LogP ≤ 5	4.75
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 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]acetamide (CID 42009801) is 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]acetamide is COc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2nc(-c3ccc(C)s3)cs2)cc1.

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

The InChIKey is MDEUAGOHQARUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S3/c1-11-3-8-15(29-11)14-10-28-18(20-14)21-16(25)9-24-17(22-23-19(24)27)12-4-6-13(26-2)7-5-12/h3-8,10H,9H2,1-2H3,(H,23,27)(H,20,21,25).

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

2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 443.58 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 42009801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).