2-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]butanoic acid

C8H12N2O5S2 — CID 43470039

IUPAC2-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)c1sc(=O)[nH]c1C)C(=O)O
InChIInChI=1S/C8H12N2O5S2/c1-3-5(6(11)12)10-17(14,15)7-4(2)9-8(13)16-7/h5,10H,3H2,1-2H3,(H,9,13)(H,11,12)
InChIKeyIKRMNBRQASBTIE-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.11
Rot. Bonds5

About 2-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]butanoic acid

2-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]butanoic acid (PubChem CID 43470039) has the molecular formula C8H12N2O5S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]butanoic acid
PubChem CID43470039
Molecular FormulaC8H12N2O5S2
Molecular Weight280.33 g/mol
Exact Mass280.02
IUPAC Name2-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)c1sc(=O)[nH]c1C)C(=O)O
InChIInChI=1S/C8H12N2O5S2/c1-3-5(6(11)12)10-17(14,15)7-4(2)9-8(13)16-7/h5,10H,3H2,1-2H3,(H,9,13)(H,11,12)
InChIKeyIKRMNBRQASBTIE-UHFFFAOYSA-N
XLogP-0.11
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]butanoic acid?
The IUPAC name of 2-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]butanoic acid (CID 43470039) is 2-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 2-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 2-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]butanoic acid is CCC(NS(=O)(=O)c1sc(=O)[nH]c1C)C(=O)O.
What is the InChIKey of 2-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]butanoic acid?
The InChIKey is IKRMNBRQASBTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O5S2/c1-3-5(6(11)12)10-17(14,15)7-4(2)9-8(13)16-7/h5,10H,3H2,1-2H3,(H,9,13)(H,11,12).
What are the key properties of 2-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]butanoic acid?
2-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]butanoic acid has a molecular weight of 280.33 g/mol, XLogP of -0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 43470039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).