4-methylsulfonyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid

C8H12N4O5S2 — CID 61193057

IUPAC4-methylsulfonyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)Nc1nncs1)C(=O)O
InChIInChI=1S/C8H12N4O5S2/c1-19(16,17)3-2-5(6(13)14)10-7(15)11-8-12-9-4-18-8/h4-5H,2-3H2,1H3,(H,13,14)(H2,10,11,12,15)
InChIKeyDOSXYWNXUIMMOK-UHFFFAOYSA-N
MW308.34 g/mol
LogP-0.45
Rot. Bonds6

About 4-methylsulfonyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid

4-methylsulfonyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid (PubChem CID 61193057) has the molecular formula C8H12N4O5S2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
PubChem CID61193057
Molecular FormulaC8H12N4O5S2
Molecular Weight308.34 g/mol
Exact Mass308.02
IUPAC Name4-methylsulfonyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)Nc1nncs1)C(=O)O
InChIInChI=1S/C8H12N4O5S2/c1-19(16,17)3-2-5(6(13)14)10-7(15)11-8-12-9-4-18-8/h4-5H,2-3H2,1H3,(H,13,14)(H2,10,11,12,15)
InChIKeyDOSXYWNXUIMMOK-UHFFFAOYSA-N
XLogP-0.45
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid (CID 61193057) is 4-methylsulfonyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid is CS(=O)(=O)CCC(NC(=O)Nc1nncs1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
The InChIKey is DOSXYWNXUIMMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O5S2/c1-19(16,17)3-2-5(6(13)14)10-7(15)11-8-12-9-4-18-8/h4-5H,2-3H2,1H3,(H,13,14)(H2,10,11,12,15).
What are the key properties of 4-methylsulfonyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
4-methylsulfonyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid has a molecular weight of 308.34 g/mol, XLogP of -0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61193057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).