(2-chloro-1,3-thiazol-4-yl) 2-oxobutanoate

C7H6ClNO3S — CID 23047551

IUPAC(2-chloro-1,3-thiazol-4-yl) 2-oxobutanoate
SMILESCCC(=O)C(=O)Oc1csc(Cl)n1
InChIInChI=1S/C7H6ClNO3S/c1-2-4(10)6(11)12-5-3-13-7(8)9-5/h3H,2H2,1H3
InChIKeyHKGWINVCDYTRJE-UHFFFAOYSA-N
MW219.65 g/mol
LogP1.68
Rot. Bonds3

About (2-chloro-1,3-thiazol-4-yl) 2-oxobutanoate

(2-chloro-1,3-thiazol-4-yl) 2-oxobutanoate (PubChem CID 23047551) has the molecular formula C7H6ClNO3S and a molecular weight of 219.65 g/mol. Its IUPAC name is (2-chloro-1,3-thiazol-4-yl) 2-oxobutanoate.

Molecular Properties

Compound Name(2-chloro-1,3-thiazol-4-yl) 2-oxobutanoate
PubChem CID23047551
Molecular FormulaC7H6ClNO3S
Molecular Weight219.65 g/mol
Exact Mass218.98
IUPAC Name(2-chloro-1,3-thiazol-4-yl) 2-oxobutanoate
SMILESCCC(=O)C(=O)Oc1csc(Cl)n1
InChIInChI=1S/C7H6ClNO3S/c1-2-4(10)6(11)12-5-3-13-7(8)9-5/h3H,2H2,1H3
InChIKeyHKGWINVCDYTRJE-UHFFFAOYSA-N
XLogP1.68
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.65
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-1,3-thiazol-4-yl) 2-oxobutanoate?
The IUPAC name of (2-chloro-1,3-thiazol-4-yl) 2-oxobutanoate (CID 23047551) is (2-chloro-1,3-thiazol-4-yl) 2-oxobutanoate.
What is the SMILES notation for (2-chloro-1,3-thiazol-4-yl) 2-oxobutanoate?
The canonical SMILES for (2-chloro-1,3-thiazol-4-yl) 2-oxobutanoate is CCC(=O)C(=O)Oc1csc(Cl)n1.
What is the InChIKey of (2-chloro-1,3-thiazol-4-yl) 2-oxobutanoate?
The InChIKey is HKGWINVCDYTRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO3S/c1-2-4(10)6(11)12-5-3-13-7(8)9-5/h3H,2H2,1H3.
What are the key properties of (2-chloro-1,3-thiazol-4-yl) 2-oxobutanoate?
(2-chloro-1,3-thiazol-4-yl) 2-oxobutanoate has a molecular weight of 219.65 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1,3-thiazol-4-yl) 2-oxobutanoate is sourced from PubChem (CID 23047551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).