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

C17H13ClN4O4S — CID 9343713

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

N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 9343713) has the molecular formula C17H13ClN4O4S and a molecular weight of 404.84 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 9343713
• Molecular Formula: C17H13ClN4O4S
• Molecular Weight: 404.84 g/mol
• Exact Mass: 404.03
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C17H13ClN4O4S/c1-10-13(18)6-3-7-14(10)19-15(23)9-27-17-21-20-16(26-17)11-4-2-5-12(8-11)22(24)25/h2-8H,9H2,1H3,(H,19,23)
• InChIKey: IYRVUJGMURWQTF-UHFFFAOYSA-N
• XLogP: 4.34
• 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	404.84
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 9343713) is N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1.

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

The InChIKey is IYRVUJGMURWQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4S/c1-10-13(18)6-3-7-14(10)19-15(23)9-27-17-21-20-16(26-17)11-4-2-5-12(8-11)22(24)25/h2-8H,9H2,1H3,(H,19,23).

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

N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 404.84 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 9343713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).