2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide

C14H14BrN5OS3 — CID 56547054

About 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide

2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide (PubChem CID 56547054) has the molecular formula C14H14BrN5OS3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• PubChem CID: 56547054
• Molecular Formula: C14H14BrN5OS3
• Molecular Weight: 444.41 g/mol
• Exact Mass: 442.95
• IUPAC Name: 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• SMILES: Cn1c(CCNC(=O)Cc2csc(-c3cc(Br)cs3)n2)n[nH]c1=S
• InChI: InChI=1S/C14H14BrN5OS3/c1-20-11(18-19-14(20)22)2-3-16-12(21)5-9-7-24-13(17-9)10-4-8(15)6-23-10/h4,6-7H,2-3,5H2,1H3,(H,16,21)(H,19,22)
• InChIKey: TWOXQULDWQXAQD-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.41
LogP ≤ 5	3.33
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 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide?

The IUPAC name of 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide (CID 56547054) is 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide.

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

The canonical SMILES for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide is Cn1c(CCNC(=O)Cc2csc(-c3cc(Br)cs3)n2)n[nH]c1=S.

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

The InChIKey is TWOXQULDWQXAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5OS3/c1-20-11(18-19-14(20)22)2-3-16-12(21)5-9-7-24-13(17-9)10-4-8(15)6-23-10/h4,6-7H,2-3,5H2,1H3,(H,16,21)(H,19,22).

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

2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide has a molecular weight of 444.41 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide is sourced from PubChem (CID 56547054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).