2-(4-butan-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid

C9H13NO3S — CID 60917585

IUPAC2-(4-butan-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid
SMILESCCC(C)c1csc(=O)n1CC(=O)O
InChIInChI=1S/C9H13NO3S/c1-3-6(2)7-5-14-9(13)10(7)4-8(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyCUPZIEVCTAIGNN-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.51
Rot. Bonds4

About 2-(4-butan-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid

2-(4-butan-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid (PubChem CID 60917585) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 2-(4-butan-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-butan-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid
PubChem CID60917585
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name2-(4-butan-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid
SMILESCCC(C)c1csc(=O)n1CC(=O)O
InChIInChI=1S/C9H13NO3S/c1-3-6(2)7-5-14-9(13)10(7)4-8(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyCUPZIEVCTAIGNN-UHFFFAOYSA-N
XLogP1.51
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid?
The IUPAC name of 2-(4-butan-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid (CID 60917585) is 2-(4-butan-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid.
What is the SMILES notation for 2-(4-butan-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid?
The canonical SMILES for 2-(4-butan-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid is CCC(C)c1csc(=O)n1CC(=O)O.
What is the InChIKey of 2-(4-butan-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid?
The InChIKey is CUPZIEVCTAIGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-3-6(2)7-5-14-9(13)10(7)4-8(11)12/h5-6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-(4-butan-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid?
2-(4-butan-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid has a molecular weight of 215.27 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-yl-2-oxo-1,3-thiazol-3-yl)acetic acid is sourced from PubChem (CID 60917585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).