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

C10H12N4O2S2 — CID 23007176

IUPACmethyl 2-[[5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cc(C)n(C)n2)s1
InChIInChI=1S/C10H12N4O2S2/c1-6-4-7(13-14(6)2)9-11-12-10(18-9)17-5-8(15)16-3/h4H,5H2,1-3H3
InChIKeyXOFZLAJTSUSJRA-UHFFFAOYSA-N
MW284.37 g/mol
LogP1.51
Rot. Bonds4

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

methyl 2-[[5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 23007176) has the molecular formula C10H12N4O2S2 and a molecular weight of 284.37 g/mol. Its IUPAC name is methyl 2-[[5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID23007176
Molecular FormulaC10H12N4O2S2
Molecular Weight284.37 g/mol
Exact Mass284.04
IUPAC Namemethyl 2-[[5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cc(C)n(C)n2)s1
InChIInChI=1S/C10H12N4O2S2/c1-6-4-7(13-14(6)2)9-11-12-10(18-9)17-5-8(15)16-3/h4H,5H2,1-3H3
InChIKeyXOFZLAJTSUSJRA-UHFFFAOYSA-N
XLogP1.51
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007163
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-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 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 853220
methyl 3-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7737920
methyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 23007310
methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100764829
methyl 2-[(5-amino-1,3-thiazol-2-yl)sulfanyl]acetate
CID 102770260

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 23007176) is methyl 2-[[5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2cc(C)n(C)n2)s1.
What is the InChIKey of methyl 2-[[5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is XOFZLAJTSUSJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S2/c1-6-4-7(13-14(6)2)9-11-12-10(18-9)17-5-8(15)16-3/h4H,5H2,1-3H3.
What are the key properties of methyl 2-[[5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 284.37 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 23007176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).