ethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

C14H18N4O4S6 — CID 118909301

IUPACethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nnc(SCOC(=O)CCSc2nnc(SC)s2)s1
InChIInChI=1S/C14H18N4O4S6/c1-3-21-9(19)4-6-25-13-17-18-14(28-13)26-8-22-10(20)5-7-24-12-16-15-11(23-2)27-12/h3-8H2,1-2H3
InChIKeyWQHMROHPUADKNZ-UHFFFAOYSA-N
MW498.72 g/mol
LogP3.93
Rot. Bonds13

About ethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

ethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 118909301) has the molecular formula C14H18N4O4S6 and a molecular weight of 498.72 g/mol. Its IUPAC name is ethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
PubChem CID118909301
Molecular FormulaC14H18N4O4S6
Molecular Weight498.72 g/mol
Exact Mass497.97
IUPAC Nameethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nnc(SCOC(=O)CCSc2nnc(SC)s2)s1
InChIInChI=1S/C14H18N4O4S6/c1-3-21-9(19)4-6-25-13-17-18-14(28-13)26-8-22-10(20)5-7-24-12-16-15-11(23-2)27-12/h3-8H2,1-2H3
InChIKeyWQHMROHPUADKNZ-UHFFFAOYSA-N
XLogP3.93
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.72
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 118909301) is ethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is CCOC(=O)CCSc1nnc(SCOC(=O)CCSc2nnc(SC)s2)s1.
What is the InChIKey of ethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is WQHMROHPUADKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S6/c1-3-21-9(19)4-6-25-13-17-18-14(28-13)26-8-22-10(20)5-7-24-12-16-15-11(23-2)27-12/h3-8H2,1-2H3.
What are the key properties of ethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
ethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 498.72 g/mol, XLogP of 3.93, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyloxymethylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 118909301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).