2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide

C25H18N6O5S3 — CID 2363405

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide (PubChem CID 2363405) has the molecular formula C25H18N6O5S3 and a molecular weight of 578.66 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
• PubChem CID: 2363405
• Molecular Formula: C25H18N6O5S3
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.05
• IUPAC Name: 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
• InChI: InChI=1S/C25H18N6O5S3/c32-21(27-24-26-15-22(38-24)39(35,36)20-13-11-19(12-14-20)31(33)34)16-37-25-29-28-23(17-7-3-1-4-8-17)30(25)18-9-5-2-6-10-18/h1-15H,16H2,(H,26,27,32)
• InChIKey: LTEXUWUHGFTTGA-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 149.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide (CID 2363405) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.

What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?

The InChIKey is LTEXUWUHGFTTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O5S3/c32-21(27-24-26-15-22(38-24)39(35,36)20-13-11-19(12-14-20)31(33)34)16-37-25-29-28-23(17-7-3-1-4-8-17)30(25)18-9-5-2-6-10-18/h1-15H,16H2,(H,26,27,32).

What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 578.66 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 2363405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).