4-methylsulfonyl-2-(thiadiazole-4-carbonylamino)butanoic acid

C8H11N3O5S2 — CID 65214236

IUPAC4-methylsulfonyl-2-(thiadiazole-4-carbonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1csnn1)C(=O)O
InChIInChI=1S/C8H11N3O5S2/c1-18(15,16)3-2-5(8(13)14)9-7(12)6-4-17-11-10-6/h4-5H,2-3H2,1H3,(H,9,12)(H,13,14)
InChIKeyXYMQZNKCZVKQQO-UHFFFAOYSA-N
MW293.33 g/mol
LogP-0.84
Rot. Bonds6

About 4-methylsulfonyl-2-(thiadiazole-4-carbonylamino)butanoic acid

4-methylsulfonyl-2-(thiadiazole-4-carbonylamino)butanoic acid (PubChem CID 65214236) has the molecular formula C8H11N3O5S2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(thiadiazole-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-(thiadiazole-4-carbonylamino)butanoic acid
PubChem CID65214236
Molecular FormulaC8H11N3O5S2
Molecular Weight293.33 g/mol
Exact Mass293.01
IUPAC Name4-methylsulfonyl-2-(thiadiazole-4-carbonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1csnn1)C(=O)O
InChIInChI=1S/C8H11N3O5S2/c1-18(15,16)3-2-5(8(13)14)9-7(12)6-4-17-11-10-6/h4-5H,2-3H2,1H3,(H,9,12)(H,13,14)
InChIKeyXYMQZNKCZVKQQO-UHFFFAOYSA-N
XLogP-0.84
TPSA126.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(thiadiazole-4-carbonylamino)butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-(thiadiazole-4-carbonylamino)butanoic acid (CID 65214236) is 4-methylsulfonyl-2-(thiadiazole-4-carbonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-(thiadiazole-4-carbonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-(thiadiazole-4-carbonylamino)butanoic acid is CS(=O)(=O)CCC(NC(=O)c1csnn1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-(thiadiazole-4-carbonylamino)butanoic acid?
The InChIKey is XYMQZNKCZVKQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O5S2/c1-18(15,16)3-2-5(8(13)14)9-7(12)6-4-17-11-10-6/h4-5H,2-3H2,1H3,(H,9,12)(H,13,14).
What are the key properties of 4-methylsulfonyl-2-(thiadiazole-4-carbonylamino)butanoic acid?
4-methylsulfonyl-2-(thiadiazole-4-carbonylamino)butanoic acid has a molecular weight of 293.33 g/mol, XLogP of -0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(thiadiazole-4-carbonylamino)butanoic acid is sourced from PubChem (CID 65214236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).