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

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Related Compounds

3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanehydrazide
CID 63737003
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 115659222
methyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 63736986
methyl 2-amino-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylhexanoate
CID 63737323
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanimidamide
CID 63738897
methyl 2-bromo-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 81091198
N-(2-aminophenyl)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 63738165
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylbutan-2-ol
CID 79165700
6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid
CID 106714499
6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanoic acid
CID 63739261
methyl 3-[[5-(4,5-dimethylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 23007310
methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylpropanoate
CID 63738371

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).