butyl 2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate

C12H19N3O3S3 — CID 3680144

IUPACbutyl 2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCCCCOC(=O)CSCC(=O)Nc1nnc(SCC)s1
InChIInChI=1S/C12H19N3O3S3/c1-3-5-6-18-10(17)8-19-7-9(16)13-11-14-15-12(21-11)20-4-2/h3-8H2,1-2H3,(H,13,14,16)
InChIKeyXVOUARKISHDNIM-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.67
Rot. Bonds10

About butyl 2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate

butyl 2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 3680144) has the molecular formula C12H19N3O3S3 and a molecular weight of 349.50 g/mol. Its IUPAC name is butyl 2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Namebutyl 2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID3680144
Molecular FormulaC12H19N3O3S3
Molecular Weight349.50 g/mol
Exact Mass349.06
IUPAC Namebutyl 2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
SMILESCCCCOC(=O)CSCC(=O)Nc1nnc(SCC)s1
InChIInChI=1S/C12H19N3O3S3/c1-3-5-6-18-10(17)8-19-7-9(16)13-11-14-15-12(21-11)20-4-2/h3-8H2,1-2H3,(H,13,14,16)
InChIKeyXVOUARKISHDNIM-UHFFFAOYSA-N
XLogP2.67
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of butyl 2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate (CID 3680144) is butyl 2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for butyl 2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for butyl 2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate is CCCCOC(=O)CSCC(=O)Nc1nnc(SCC)s1.
What is the InChIKey of butyl 2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is XVOUARKISHDNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S3/c1-3-5-6-18-10(17)8-19-7-9(16)13-11-14-15-12(21-11)20-4-2/h3-8H2,1-2H3,(H,13,14,16).
What are the key properties of butyl 2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate?
butyl 2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 349.50 g/mol, XLogP of 2.67, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 3680144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).