N-(4-iodo-2-methylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C17H13IN4O4S — CID 3912571

About N-(4-iodo-2-methylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(4-iodo-2-methylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3912571) has the molecular formula C17H13IN4O4S and a molecular weight of 496.29 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-iodo-2-methylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 3912571
• Molecular Formula: C17H13IN4O4S
• Molecular Weight: 496.29 g/mol
• Exact Mass: 495.97
• IUPAC Name: N-(4-iodo-2-methylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1cc(I)ccc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
• InChI: InChI=1S/C17H13IN4O4S/c1-10-8-12(18)4-7-14(10)19-15(23)9-27-17-21-20-16(26-17)11-2-5-13(6-3-11)22(24)25/h2-8H,9H2,1H3,(H,19,23)
• InChIKey: QCLYJGBDBNGFGE-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 111.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.29
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 N-(4-iodo-2-methylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-iodo-2-methylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 3912571) is N-(4-iodo-2-methylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-iodo-2-methylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-iodo-2-methylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1cc(I)ccc1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.

What is the InChIKey of N-(4-iodo-2-methylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is QCLYJGBDBNGFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IN4O4S/c1-10-8-12(18)4-7-14(10)19-15(23)9-27-17-21-20-16(26-17)11-2-5-13(6-3-11)22(24)25/h2-8H,9H2,1H3,(H,19,23).

What are the key properties of N-(4-iodo-2-methylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-(4-iodo-2-methylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 496.29 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-iodo-2-methylphenyl)-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3912571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).