methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate

C8H13N3O2S2 — CID 63737450

IUPACmethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1nnc(N(C)C)s1
InChIInChI=1S/C8H13N3O2S2/c1-11(2)7-9-10-8(15-7)14-5-4-6(12)13-3/h4-5H2,1-3H3
InChIKeyOCIVQCKMDQMGPD-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.26
Rot. Bonds5

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

methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 63737450) has the molecular formula C8H13N3O2S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
PubChem CID63737450
Molecular FormulaC8H13N3O2S2
Molecular Weight247.34 g/mol
Exact Mass247.04
IUPAC Namemethyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)CCSc1nnc(N(C)C)s1
InChIInChI=1S/C8H13N3O2S2/c1-11(2)7-9-10-8(15-7)14-5-4-6(12)13-3/h4-5H2,1-3H3
InChIKeyOCIVQCKMDQMGPD-UHFFFAOYSA-N
XLogP1.26
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 63737450) is methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is COC(=O)CCSc1nnc(N(C)C)s1.
What is the InChIKey of methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is OCIVQCKMDQMGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S2/c1-11(2)7-9-10-8(15-7)14-5-4-6(12)13-3/h4-5H2,1-3H3.
What are the key properties of methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 247.34 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 63737450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).