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

C8H11ClN2O2S — CID 107124016

IUPAC4-[(5-chloro-1,3-thiazol-2-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ncc(Cl)s1
InChIInChI=1S/C8H11ClN2O2S/c9-6-4-11-7(14-6)5-10-3-1-2-8(12)13/h4,10H,1-3,5H2,(H,12,13)
InChIKeyHTXJCIZLXBGZLV-UHFFFAOYSA-N
MW234.71 g/mol
LogP1.75
Rot. Bonds6

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

4-[(5-chloro-1,3-thiazol-2-yl)methylamino]butanoic acid (PubChem CID 107124016) has the molecular formula C8H11ClN2O2S and a molecular weight of 234.71 g/mol. Its IUPAC name is 4-[(5-chloro-1,3-thiazol-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-1,3-thiazol-2-yl)methylamino]butanoic acid
PubChem CID107124016
Molecular FormulaC8H11ClN2O2S
Molecular Weight234.71 g/mol
Exact Mass234.02
IUPAC Name4-[(5-chloro-1,3-thiazol-2-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ncc(Cl)s1
InChIInChI=1S/C8H11ClN2O2S/c9-6-4-11-7(14-6)5-10-3-1-2-8(12)13/h4,10H,1-3,5H2,(H,12,13)
InChIKeyHTXJCIZLXBGZLV-UHFFFAOYSA-N
XLogP1.75
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.71
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3-thiazol-2-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(5-chloro-1,3-thiazol-2-yl)methylamino]butanoic acid (CID 107124016) is 4-[(5-chloro-1,3-thiazol-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(5-chloro-1,3-thiazol-2-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(5-chloro-1,3-thiazol-2-yl)methylamino]butanoic acid is O=C(O)CCCNCc1ncc(Cl)s1.
What is the InChIKey of 4-[(5-chloro-1,3-thiazol-2-yl)methylamino]butanoic acid?
The InChIKey is HTXJCIZLXBGZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2S/c9-6-4-11-7(14-6)5-10-3-1-2-8(12)13/h4,10H,1-3,5H2,(H,12,13).
What are the key properties of 4-[(5-chloro-1,3-thiazol-2-yl)methylamino]butanoic acid?
4-[(5-chloro-1,3-thiazol-2-yl)methylamino]butanoic acid has a molecular weight of 234.71 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3-thiazol-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 107124016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).