butyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetate

C10H16N2O3S — CID 106380706

IUPACbutyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetate
SMILESCCCCOC(=O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C10H16N2O3S/c1-2-3-4-15-9(13)6-11-5-8-7-16-10(14)12-8/h7,11H,2-6H2,1H3,(H,12,14)
InChIKeyQBRLOMLVACLQLR-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.87
Rot. Bonds7

About butyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetate

butyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetate (PubChem CID 106380706) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is butyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetate
PubChem CID106380706
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Namebutyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetate
SMILESCCCCOC(=O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C10H16N2O3S/c1-2-3-4-15-9(13)6-11-5-8-7-16-10(14)12-8/h7,11H,2-6H2,1H3,(H,12,14)
InChIKeyQBRLOMLVACLQLR-UHFFFAOYSA-N
XLogP0.87
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 butyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetate?
The IUPAC name of butyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetate (CID 106380706) is butyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetate.
What is the SMILES notation for butyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetate?
The canonical SMILES for butyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetate is CCCCOC(=O)CNCc1csc(=O)[nH]1.
What is the InChIKey of butyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetate?
The InChIKey is QBRLOMLVACLQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-2-3-4-15-9(13)6-11-5-8-7-16-10(14)12-8/h7,11H,2-6H2,1H3,(H,12,14).
What are the key properties of butyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetate?
butyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetate has a molecular weight of 244.32 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetate is sourced from PubChem (CID 106380706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).