4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one

C11H20N2O3S — CID 106380748

IUPAC4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCCCOCC(O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C11H20N2O3S/c1-2-3-4-16-7-10(14)6-12-5-9-8-17-11(15)13-9/h8,10,12,14H,2-7H2,1H3,(H,13,15)
InChIKeyRACVJGATIWOKGK-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.70
Rot. Bonds9

About 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380748) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380748
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCCCOCC(O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C11H20N2O3S/c1-2-3-4-16-7-10(14)6-12-5-9-8-17-11(15)13-9/h8,10,12,14H,2-7H2,1H3,(H,13,15)
InChIKeyRACVJGATIWOKGK-UHFFFAOYSA-N
XLogP0.70
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.70
H-Bond Donors ≤ 53
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 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106380748) is 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one is CCCCOCC(O)CNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is RACVJGATIWOKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-2-3-4-16-7-10(14)6-12-5-9-8-17-11(15)13-9/h8,10,12,14H,2-7H2,1H3,(H,13,15).
What are the key properties of 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 260.36 g/mol, XLogP of 0.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).