methyl 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C11H14N4O2S2 — CID 23007163

IUPACmethyl 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCn1nc(C)cc1-c1nnc(SCC(=O)OC)s1
InChIInChI=1S/C11H14N4O2S2/c1-4-15-8(5-7(2)14-15)10-12-13-11(19-10)18-6-9(16)17-3/h5H,4,6H2,1-3H3
InChIKeyDUGHOYPDGDYWHF-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.00
Rot. Bonds5

About methyl 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 23007163) has the molecular formula C11H14N4O2S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID23007163
Molecular FormulaC11H14N4O2S2
Molecular Weight298.39 g/mol
Exact Mass298.06
IUPAC Namemethyl 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCn1nc(C)cc1-c1nnc(SCC(=O)OC)s1
InChIInChI=1S/C11H14N4O2S2/c1-4-15-8(5-7(2)14-15)10-12-13-11(19-10)18-6-9(16)17-3/h5H,4,6H2,1-3H3
InChIKeyDUGHOYPDGDYWHF-UHFFFAOYSA-N
XLogP2.00
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

methyl 2-[[5-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007169
methyl 2-[[5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007176
methyl 2-[[5-[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007146
methyl 2-[[5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007109
methyl 2-[[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007127
methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 7784001
methyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589094
methyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 23007310
methyl 2-[(2-ethyl-5-methylpyrazol-3-yl)amino]acetate
CID 154882023
methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 853220
methyl 2-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 23006785
methyl 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2083644

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 23007163) is methyl 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCn1nc(C)cc1-c1nnc(SCC(=O)OC)s1.
What is the InChIKey of methyl 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is DUGHOYPDGDYWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S2/c1-4-15-8(5-7(2)14-15)10-12-13-11(19-10)18-6-9(16)17-3/h5H,4,6H2,1-3H3.
What are the key properties of methyl 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 298.39 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 23007163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).