2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-oxoacetic acid

C7H7NO3S — CID 82406248

IUPAC2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-oxoacetic acid
SMILESCc1nc(C(=O)C(=O)O)sc1C
InChIInChI=1S/C7H7NO3S/c1-3-4(2)12-6(8-3)5(9)7(10)11/h1-2H3,(H,10,11)
InChIKeyDPYVTIYZLULWNP-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.03
Rot. Bonds2

About 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-oxoacetic acid

2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-oxoacetic acid (PubChem CID 82406248) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-oxoacetic acid
PubChem CID82406248
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-oxoacetic acid
SMILESCc1nc(C(=O)C(=O)O)sc1C
InChIInChI=1S/C7H7NO3S/c1-3-4(2)12-6(8-3)5(9)7(10)11/h1-2H3,(H,10,11)
InChIKeyDPYVTIYZLULWNP-UHFFFAOYSA-N
XLogP1.03
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-oxoacetic acid?
The IUPAC name of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-oxoacetic acid (CID 82406248) is 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-oxoacetic acid is Cc1nc(C(=O)C(=O)O)sc1C.
What is the InChIKey of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-oxoacetic acid?
The InChIKey is DPYVTIYZLULWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c1-3-4(2)12-6(8-3)5(9)7(10)11/h1-2H3,(H,10,11).
What are the key properties of 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-oxoacetic acid?
2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-oxoacetic acid has a molecular weight of 185.20 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-1,3-thiazol-2-yl)-2-oxoacetic acid is sourced from PubChem (CID 82406248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).