butyl 3-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

C13H15N3O5S2 — CID 15955637

IUPACbutyl 3-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCCCCOC(=O)CCSc1nnc(-c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C13H15N3O5S2/c1-2-3-7-20-11(17)6-8-22-13-15-14-12(23-13)9-4-5-10(21-9)16(18)19/h4-5H,2-3,6-8H2,1H3
InChIKeyAFRXGWZXRFSTLU-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.53
Rot. Bonds9

About butyl 3-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

butyl 3-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 15955637) has the molecular formula C13H15N3O5S2 and a molecular weight of 357.41 g/mol. Its IUPAC name is butyl 3-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namebutyl 3-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
PubChem CID15955637
Molecular FormulaC13H15N3O5S2
Molecular Weight357.41 g/mol
Exact Mass357.05
IUPAC Namebutyl 3-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCCCCOC(=O)CCSc1nnc(-c2ccc([N+](=O)[O-])o2)s1
InChIInChI=1S/C13H15N3O5S2/c1-2-3-7-20-11(17)6-8-22-13-15-14-12(23-13)9-4-5-10(21-9)16(18)19/h4-5H,2-3,6-8H2,1H3
InChIKeyAFRXGWZXRFSTLU-UHFFFAOYSA-N
XLogP3.53
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of butyl 3-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 15955637) is butyl 3-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for butyl 3-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for butyl 3-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is CCCCOC(=O)CCSc1nnc(-c2ccc([N+](=O)[O-])o2)s1.
What is the InChIKey of butyl 3-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is AFRXGWZXRFSTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5S2/c1-2-3-7-20-11(17)6-8-22-13-15-14-12(23-13)9-4-5-10(21-9)16(18)19/h4-5H,2-3,6-8H2,1H3.
What are the key properties of butyl 3-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
butyl 3-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 357.41 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 15955637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).