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

C7H9ClN2O2S — CID 84686276

IUPAC4-amino-4-(4-chloro-1,2-thiazol-5-yl)butanoic acid
SMILESNC(CCC(=O)O)c1sncc1Cl
InChIInChI=1S/C7H9ClN2O2S/c8-4-3-10-13-7(4)5(9)1-2-6(11)12/h3,5H,1-2,9H2,(H,11,12)
InChIKeyPWZSXZUNWWPWMI-UHFFFAOYSA-N
MW220.68 g/mol
LogP1.66
Rot. Bonds4

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

4-amino-4-(4-chloro-1,2-thiazol-5-yl)butanoic acid (PubChem CID 84686276) has the molecular formula C7H9ClN2O2S and a molecular weight of 220.68 g/mol. Its IUPAC name is 4-amino-4-(4-chloro-1,2-thiazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(4-chloro-1,2-thiazol-5-yl)butanoic acid
PubChem CID84686276
Molecular FormulaC7H9ClN2O2S
Molecular Weight220.68 g/mol
Exact Mass220.01
IUPAC Name4-amino-4-(4-chloro-1,2-thiazol-5-yl)butanoic acid
SMILESNC(CCC(=O)O)c1sncc1Cl
InChIInChI=1S/C7H9ClN2O2S/c8-4-3-10-13-7(4)5(9)1-2-6(11)12/h3,5H,1-2,9H2,(H,11,12)
InChIKeyPWZSXZUNWWPWMI-UHFFFAOYSA-N
XLogP1.66
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-chloro-1,2-thiazol-5-yl)butanoic acid?
The IUPAC name of 4-amino-4-(4-chloro-1,2-thiazol-5-yl)butanoic acid (CID 84686276) is 4-amino-4-(4-chloro-1,2-thiazol-5-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(4-chloro-1,2-thiazol-5-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(4-chloro-1,2-thiazol-5-yl)butanoic acid is NC(CCC(=O)O)c1sncc1Cl.
What is the InChIKey of 4-amino-4-(4-chloro-1,2-thiazol-5-yl)butanoic acid?
The InChIKey is PWZSXZUNWWPWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2S/c8-4-3-10-13-7(4)5(9)1-2-6(11)12/h3,5H,1-2,9H2,(H,11,12).
What are the key properties of 4-amino-4-(4-chloro-1,2-thiazol-5-yl)butanoic acid?
4-amino-4-(4-chloro-1,2-thiazol-5-yl)butanoic acid has a molecular weight of 220.68 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-chloro-1,2-thiazol-5-yl)butanoic acid is sourced from PubChem (CID 84686276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).