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

C11H14N4O2S2 — CID 23007127

IUPACmethyl 2-[[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccn(C(C)C)n2)s1
InChIInChI=1S/C11H14N4O2S2/c1-7(2)15-5-4-8(14-15)10-12-13-11(19-10)18-6-9(16)17-3/h4-5,7H,6H2,1-3H3
InChIKeyMWRLEIZUPJQTIE-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.25
Rot. Bonds5

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

methyl 2-[[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 23007127) has the molecular formula C11H14N4O2S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl 2-[[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID23007127
Molecular FormulaC11H14N4O2S2
Molecular Weight298.39 g/mol
Exact Mass298.06
IUPAC Namemethyl 2-[[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccn(C(C)C)n2)s1
InChIInChI=1S/C11H14N4O2S2/c1-7(2)15-5-4-8(14-15)10-12-13-11(19-10)18-6-9(16)17-3/h4-5,7H,6H2,1-3H3
InChIKeyMWRLEIZUPJQTIE-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[5-(1-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007109
methyl 2-[[5-(5-methyl-2-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007169
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-(2-ethyl-5-methylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23007163
methyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 7784001
methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 853220
methyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589094
methyl 2-[[5-[2-(N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133251920
methyl 2-[[5-[[(2S)-2-phenylsulfanylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100591935
methyl 2-[[5-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100541037
methyl 2-[[5-[2-(2-methoxyphenoxy)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210507

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 23007127) is methyl 2-[[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2ccn(C(C)C)n2)s1.
What is the InChIKey of methyl 2-[[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is MWRLEIZUPJQTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S2/c1-7(2)15-5-4-8(14-15)10-12-13-11(19-10)18-6-9(16)17-3/h4-5,7H,6H2,1-3H3.
What are the key properties of methyl 2-[[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 298.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(1-propan-2-ylpyrazol-3-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 23007127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).