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

C12H16N4O2S2 — CID 23007169

IUPACmethyl 2-[[5-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cc(C)nn2C(C)C)s1
InChIInChI=1S/C12H16N4O2S2/c1-7(2)16-9(5-8(3)15-16)11-13-14-12(20-11)19-6-10(17)18-4/h5,7H,6H2,1-4H3
InChIKeySPUCTTZMWYXEEG-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.56
Rot. Bonds5

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

methyl 2-[[5-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 23007169) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is methyl 2-[[5-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID23007169
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Namemethyl 2-[[5-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cc(C)nn2C(C)C)s1
InChIInChI=1S/C12H16N4O2S2/c1-7(2)16-9(5-8(3)15-16)11-13-14-12(20-11)19-6-10(17)18-4/h5,7H,6H2,1-4H3
InChIKeySPUCTTZMWYXEEG-UHFFFAOYSA-N
XLogP2.56
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-[[5-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007163
methyl 2-[[5-[5-methyl-1-(2-methylpropyl)pyrazol-3-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007146
methyl 2-[[5-(1,5-dimethylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007176
methyl 2-[[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007127
methyl 2-[[5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007109
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-[[(2S)-2-phenylsulfanylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100591935
methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 853220
methyl 2-[[5-[2-(2,5-dimethylphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133161826
methyl 2-[[5-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100539340
methyl 2-[[5-(2,5-dimethylpyrazol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 23006785

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 23007169) is methyl 2-[[5-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2cc(C)nn2C(C)C)s1.
What is the InChIKey of methyl 2-[[5-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is SPUCTTZMWYXEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-7(2)16-9(5-8(3)15-16)11-13-14-12(20-11)19-6-10(17)18-4/h5,7H,6H2,1-4H3.
What are the key properties of methyl 2-[[5-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 312.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 23007169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).