N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-[(3-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide

C21H17BrN4O3S2 — CID 126157731

About N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-[(3-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-[(3-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (PubChem CID 126157731) has the molecular formula C21H17BrN4O3S2 and a molecular weight of 517.43 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-[(3-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-[(3-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
• PubChem CID: 126157731
• Molecular Formula: C21H17BrN4O3S2
• Molecular Weight: 517.43 g/mol
• Exact Mass: 515.99
• IUPAC Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-[(3-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
• SMILES: Cc1cccc(OCc2nn(CC(=O)Nc3nc(-c4ccc(Br)cc4)cs3)c(=S)o2)c1
• InChI: InChI=1S/C21H17BrN4O3S2/c1-13-3-2-4-16(9-13)28-11-19-25-26(21(30)29-19)10-18(27)24-20-23-17(12-31-20)14-5-7-15(22)8-6-14/h2-9,12H,10-11H2,1H3,(H,23,24,27)
• InChIKey: BKKHHYLFPQAYIN-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
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-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-[(3-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?

The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-[(3-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (CID 126157731) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-[(3-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide.

What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-[(3-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?

The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-[(3-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide is Cc1cccc(OCc2nn(CC(=O)Nc3nc(-c4ccc(Br)cc4)cs3)c(=S)o2)c1.

What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-[(3-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?

The InChIKey is BKKHHYLFPQAYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3S2/c1-13-3-2-4-16(9-13)28-11-19-25-26(21(30)29-19)10-18(27)24-20-23-17(12-31-20)14-5-7-15(22)8-6-14/h2-9,12H,10-11H2,1H3,(H,23,24,27).

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

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-[(3-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide has a molecular weight of 517.43 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-[(3-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 126157731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).