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

C9H8ClNO2S — CID 118524453

IUPAC2-(5-chloro-2-ethynyl-1,3-thiazol-4-yl)butanoic acid
SMILESC#Cc1nc(C(CC)C(=O)O)c(Cl)s1
InChIInChI=1S/C9H8ClNO2S/c1-3-5(9(12)13)7-8(10)14-6(4-2)11-7/h2,5H,3H2,1H3,(H,12,13)
InChIKeyQHBPWPRUYWDDRF-UHFFFAOYSA-N
MW229.69 g/mol
LogP2.36
Rot. Bonds3

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

2-(5-chloro-2-ethynyl-1,3-thiazol-4-yl)butanoic acid (PubChem CID 118524453) has the molecular formula C9H8ClNO2S and a molecular weight of 229.69 g/mol. Its IUPAC name is 2-(5-chloro-2-ethynyl-1,3-thiazol-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(5-chloro-2-ethynyl-1,3-thiazol-4-yl)butanoic acid
PubChem CID118524453
Molecular FormulaC9H8ClNO2S
Molecular Weight229.69 g/mol
Exact Mass229.00
IUPAC Name2-(5-chloro-2-ethynyl-1,3-thiazol-4-yl)butanoic acid
SMILESC#Cc1nc(C(CC)C(=O)O)c(Cl)s1
InChIInChI=1S/C9H8ClNO2S/c1-3-5(9(12)13)7-8(10)14-6(4-2)11-7/h2,5H,3H2,1H3,(H,12,13)
InChIKeyQHBPWPRUYWDDRF-UHFFFAOYSA-N
XLogP2.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-ethynyl-1,3-thiazol-4-yl)butanoic acid?
The IUPAC name of 2-(5-chloro-2-ethynyl-1,3-thiazol-4-yl)butanoic acid (CID 118524453) is 2-(5-chloro-2-ethynyl-1,3-thiazol-4-yl)butanoic acid.
What is the SMILES notation for 2-(5-chloro-2-ethynyl-1,3-thiazol-4-yl)butanoic acid?
The canonical SMILES for 2-(5-chloro-2-ethynyl-1,3-thiazol-4-yl)butanoic acid is C#Cc1nc(C(CC)C(=O)O)c(Cl)s1.
What is the InChIKey of 2-(5-chloro-2-ethynyl-1,3-thiazol-4-yl)butanoic acid?
The InChIKey is QHBPWPRUYWDDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO2S/c1-3-5(9(12)13)7-8(10)14-6(4-2)11-7/h2,5H,3H2,1H3,(H,12,13).
What are the key properties of 2-(5-chloro-2-ethynyl-1,3-thiazol-4-yl)butanoic acid?
2-(5-chloro-2-ethynyl-1,3-thiazol-4-yl)butanoic acid has a molecular weight of 229.69 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-ethynyl-1,3-thiazol-4-yl)butanoic acid is sourced from PubChem (CID 118524453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).