ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C17H15N5O7S2 — CID 55336793

About ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 55336793) has the molecular formula C17H15N5O7S2 and a molecular weight of 465.47 g/mol. Its IUPAC name is ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• PubChem CID: 55336793
• Molecular Formula: C17H15N5O7S2
• Molecular Weight: 465.47 g/mol
• Exact Mass: 465.04
• IUPAC Name: ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
• SMILES: CCOC(=O)CSc1nnc(NC(=O)C(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)s1
• InChI: InChI=1S/C17H15N5O7S2/c1-3-29-11(23)7-30-17-20-19-16(31-17)18-13(24)8(2)21-14(25)9-5-4-6-10(22(27)28)12(9)15(21)26/h4-6,8H,3,7H2,1-2H3,(H,18,19,24)
• InChIKey: NRTFRIFPBSKPLC-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 161.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The IUPAC name of ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 55336793) is ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

What is the SMILES notation for ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The canonical SMILES for ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)C(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)s1.

What is the InChIKey of ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

The InChIKey is NRTFRIFPBSKPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O7S2/c1-3-29-11(23)7-30-17-20-19-16(31-17)18-13(24)8(2)21-14(25)9-5-4-6-10(22(27)28)12(9)15(21)26/h4-6,8H,3,7H2,1-2H3,(H,18,19,24).

What are the key properties of ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?

ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 465.47 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 55336793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).