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

C9H12N3O3S3- — CID 2445610

IUPAC3-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCN(C)C(=O)CSc1nnc(SCCC(=O)[O-])s1
InChIInChI=1S/C9H13N3O3S3/c1-12(2)6(13)5-17-9-11-10-8(18-9)16-4-3-7(14)15/h3-5H2,1-2H3,(H,14,15)/p-1
InChIKeyOTQKJWADLOFLJQ-UHFFFAOYSA-M
MW306.41 g/mol
LogP-0.05
Rot. Bonds7

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

3-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (PubChem CID 2445610) has the molecular formula C9H12N3O3S3- and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Name3-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
PubChem CID2445610
Molecular FormulaC9H12N3O3S3-
Molecular Weight306.41 g/mol
Exact Mass306.00
IUPAC Name3-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
SMILESCN(C)C(=O)CSc1nnc(SCCC(=O)[O-])s1
InChIInChI=1S/C9H13N3O3S3/c1-12(2)6(13)5-17-9-11-10-8(18-9)16-4-3-7(14)15/h3-5H2,1-2H3,(H,14,15)/p-1
InChIKeyOTQKJWADLOFLJQ-UHFFFAOYSA-M
XLogP-0.05
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of 3-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate (CID 2445610) is 3-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for 3-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for 3-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is CN(C)C(=O)CSc1nnc(SCCC(=O)[O-])s1.
What is the InChIKey of 3-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is OTQKJWADLOFLJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13N3O3S3/c1-12(2)6(13)5-17-9-11-10-8(18-9)16-4-3-7(14)15/h3-5H2,1-2H3,(H,14,15)/p-1.
What are the key properties of 3-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate?
3-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 306.41 g/mol, XLogP of -0.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 2445610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).