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

C7H8ClNO2S — CID 84673770

IUPAC3-(4-chloro-1,2-thiazol-5-yl)butanoic acid
SMILESCC(CC(=O)O)c1sncc1Cl
InChIInChI=1S/C7H8ClNO2S/c1-4(2-6(10)11)7-5(8)3-9-12-7/h3-4H,2H2,1H3,(H,10,11)
InChIKeyFLEFOTHMIWVVNZ-UHFFFAOYSA-N
MW205.67 g/mol
LogP2.37
Rot. Bonds3

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

3-(4-chloro-1,2-thiazol-5-yl)butanoic acid (PubChem CID 84673770) has the molecular formula C7H8ClNO2S and a molecular weight of 205.67 g/mol. Its IUPAC name is 3-(4-chloro-1,2-thiazol-5-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-chloro-1,2-thiazol-5-yl)butanoic acid
PubChem CID84673770
Molecular FormulaC7H8ClNO2S
Molecular Weight205.67 g/mol
Exact Mass205.00
IUPAC Name3-(4-chloro-1,2-thiazol-5-yl)butanoic acid
SMILESCC(CC(=O)O)c1sncc1Cl
InChIInChI=1S/C7H8ClNO2S/c1-4(2-6(10)11)7-5(8)3-9-12-7/h3-4H,2H2,1H3,(H,10,11)
InChIKeyFLEFOTHMIWVVNZ-UHFFFAOYSA-N
XLogP2.37
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.67
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,2-thiazol-5-yl)butanoic acid?
The IUPAC name of 3-(4-chloro-1,2-thiazol-5-yl)butanoic acid (CID 84673770) is 3-(4-chloro-1,2-thiazol-5-yl)butanoic acid.
What is the SMILES notation for 3-(4-chloro-1,2-thiazol-5-yl)butanoic acid?
The canonical SMILES for 3-(4-chloro-1,2-thiazol-5-yl)butanoic acid is CC(CC(=O)O)c1sncc1Cl.
What is the InChIKey of 3-(4-chloro-1,2-thiazol-5-yl)butanoic acid?
The InChIKey is FLEFOTHMIWVVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO2S/c1-4(2-6(10)11)7-5(8)3-9-12-7/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of 3-(4-chloro-1,2-thiazol-5-yl)butanoic acid?
3-(4-chloro-1,2-thiazol-5-yl)butanoic acid has a molecular weight of 205.67 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,2-thiazol-5-yl)butanoic acid is sourced from PubChem (CID 84673770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).