7-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]heptanoic acid

C13H20N2O4S — CID 43172060

IUPAC7-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]heptanoic acid
SMILESCc1csc(=O)n1CC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C13H20N2O4S/c1-10-9-20-13(19)15(10)8-11(16)14-7-5-3-2-4-6-12(17)18/h9H,2-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyWZLHJLIEDVQEQY-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.37
Rot. Bonds9

About 7-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]heptanoic acid

7-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]heptanoic acid (PubChem CID 43172060) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 7-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]heptanoic acid
PubChem CID43172060
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name7-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]heptanoic acid
SMILESCc1csc(=O)n1CC(=O)NCCCCCCC(=O)O
InChIInChI=1S/C13H20N2O4S/c1-10-9-20-13(19)15(10)8-11(16)14-7-5-3-2-4-6-12(17)18/h9H,2-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyWZLHJLIEDVQEQY-UHFFFAOYSA-N
XLogP1.37
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]heptanoic acid?
The IUPAC name of 7-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]heptanoic acid (CID 43172060) is 7-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]heptanoic acid is Cc1csc(=O)n1CC(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]heptanoic acid?
The InChIKey is WZLHJLIEDVQEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10-9-20-13(19)15(10)8-11(16)14-7-5-3-2-4-6-12(17)18/h9H,2-8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 7-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]heptanoic acid?
7-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]heptanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]heptanoic acid is sourced from PubChem (CID 43172060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).