4-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one

C12H22N2O4S — CID 106380716

IUPAC4-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)OCCOCC(O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C12H22N2O4S/c1-9(2)18-4-3-17-7-11(15)6-13-5-10-8-19-12(16)14-10/h8-9,11,13,15H,3-7H2,1-2H3,(H,14,16)
InChIKeyLCOMHOKKBLPWST-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.33
Rot. Bonds10

About 4-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one

4-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380716) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 4-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380716
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name4-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC(C)OCCOCC(O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C12H22N2O4S/c1-9(2)18-4-3-17-7-11(15)6-13-5-10-8-19-12(16)14-10/h8-9,11,13,15H,3-7H2,1-2H3,(H,14,16)
InChIKeyLCOMHOKKBLPWST-UHFFFAOYSA-N
XLogP0.33
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one (CID 106380716) is 4-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one is CC(C)OCCOCC(O)CNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is LCOMHOKKBLPWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-9(2)18-4-3-17-7-11(15)6-13-5-10-8-19-12(16)14-10/h8-9,11,13,15H,3-7H2,1-2H3,(H,14,16).
What are the key properties of 4-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one?
4-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 290.38 g/mol, XLogP of 0.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-hydroxy-3-(2-propan-2-yloxyethoxy)propyl]amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).