4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoic acid

C7H8ClNO3S — CID 19425178

IUPAC4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoic acid
SMILESO=C(O)CCCn1sc(Cl)cc1=O
InChIInChI=1S/C7H8ClNO3S/c8-5-4-6(10)9(13-5)3-1-2-7(11)12/h4H,1-3H2,(H,11,12)
InChIKeyJNWGRCYCKMOLQW-UHFFFAOYSA-N
MW221.66 g/mol
LogP1.43
Rot. Bonds4

About 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoic acid

4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoic acid (PubChem CID 19425178) has the molecular formula C7H8ClNO3S and a molecular weight of 221.66 g/mol. Its IUPAC name is 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoic acid
PubChem CID19425178
Molecular FormulaC7H8ClNO3S
Molecular Weight221.66 g/mol
Exact Mass220.99
IUPAC Name4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoic acid
SMILESO=C(O)CCCn1sc(Cl)cc1=O
InChIInChI=1S/C7H8ClNO3S/c8-5-4-6(10)9(13-5)3-1-2-7(11)12/h4H,1-3H2,(H,11,12)
InChIKeyJNWGRCYCKMOLQW-UHFFFAOYSA-N
XLogP1.43
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.66
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoic acid?
The IUPAC name of 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoic acid (CID 19425178) is 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoic acid.
What is the SMILES notation for 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoic acid?
The canonical SMILES for 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoic acid is O=C(O)CCCn1sc(Cl)cc1=O.
What is the InChIKey of 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoic acid?
The InChIKey is JNWGRCYCKMOLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO3S/c8-5-4-6(10)9(13-5)3-1-2-7(11)12/h4H,1-3H2,(H,11,12).
What are the key properties of 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoic acid?
4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoic acid has a molecular weight of 221.66 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-oxo-1,2-thiazol-2-yl)butanoic acid is sourced from PubChem (CID 19425178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).