2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide

C15H15ClN5O2S2+ — CID 53295367

About 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide (PubChem CID 53295367) has the molecular formula C15H15ClN5O2S2+ and a molecular weight of 396.91 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
• PubChem CID: 53295367
• Molecular Formula: C15H15ClN5O2S2+
• Molecular Weight: 396.91 g/mol
• Exact Mass: 396.04
• IUPAC Name: 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
• SMILES: CN(C)[n+]1cc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)on1
• InChI: InChI=1S/C15H14ClN5O2S2/c1-20(2)21-7-14(23-19-21)18-13(22)9-25-15-17-12(8-24-15)10-3-5-11(16)6-4-10/h3-8H,9H2,1-2H3/p+1
• InChIKey: YHIMVQSUARDXOJ-UHFFFAOYSA-O
• XLogP: 2.67
• TPSA: 75.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.91
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide (CID 53295367) is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide is CN(C)[n+]1cc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)on1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?

The InChIKey is YHIMVQSUARDXOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14ClN5O2S2/c1-20(2)21-7-14(23-19-21)18-13(22)9-25-15-17-12(8-24-15)10-3-5-11(16)6-4-10/h3-8H,9H2,1-2H3/p+1.

What are the key properties of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide?

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide has a molecular weight of 396.91 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide is sourced from PubChem (CID 53295367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).