2-[(3-hydroxycyclobutyl)methylamino]-1,3-thiazole-4-carboxylic acid

C9H12N2O3S — CID 130925805

IUPAC2-[(3-hydroxycyclobutyl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(NCC2CC(O)C2)n1
InChIInChI=1S/C9H12N2O3S/c12-6-1-5(2-6)3-10-9-11-7(4-15-9)8(13)14/h4-6,12H,1-3H2,(H,10,11)(H,13,14)
InChIKeyZKPZMYBGDDAXGE-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.02
Rot. Bonds4

About 2-[(3-hydroxycyclobutyl)methylamino]-1,3-thiazole-4-carboxylic acid

2-[(3-hydroxycyclobutyl)methylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 130925805) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-[(3-hydroxycyclobutyl)methylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-hydroxycyclobutyl)methylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID130925805
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-[(3-hydroxycyclobutyl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(NCC2CC(O)C2)n1
InChIInChI=1S/C9H12N2O3S/c12-6-1-5(2-6)3-10-9-11-7(4-15-9)8(13)14/h4-6,12H,1-3H2,(H,10,11)(H,13,14)
InChIKeyZKPZMYBGDDAXGE-UHFFFAOYSA-N
XLogP1.02
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxycyclobutyl)methylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3-hydroxycyclobutyl)methylamino]-1,3-thiazole-4-carboxylic acid (CID 130925805) is 2-[(3-hydroxycyclobutyl)methylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3-hydroxycyclobutyl)methylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3-hydroxycyclobutyl)methylamino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(NCC2CC(O)C2)n1.
What is the InChIKey of 2-[(3-hydroxycyclobutyl)methylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZKPZMYBGDDAXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c12-6-1-5(2-6)3-10-9-11-7(4-15-9)8(13)14/h4-6,12H,1-3H2,(H,10,11)(H,13,14).
What are the key properties of 2-[(3-hydroxycyclobutyl)methylamino]-1,3-thiazole-4-carboxylic acid?
2-[(3-hydroxycyclobutyl)methylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxycyclobutyl)methylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 130925805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).