butyl 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyloxy]propanoate

C14H21NO5S — CID 56807179

IUPACbutyl 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyloxy]propanoate
SMILESCCCCOC(=O)C(C)OC(=O)CCn1c(C)csc1=O
InChIInChI=1S/C14H21NO5S/c1-4-5-8-19-13(17)11(3)20-12(16)6-7-15-10(2)9-21-14(15)18/h9,11H,4-8H2,1-3H3
InChIKeyCAFZKYKXHRRVAO-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.88
Rot. Bonds8

About butyl 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyloxy]propanoate

butyl 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyloxy]propanoate (PubChem CID 56807179) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is butyl 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyloxy]propanoate.

Molecular Properties

Compound Namebutyl 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyloxy]propanoate
PubChem CID56807179
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namebutyl 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyloxy]propanoate
SMILESCCCCOC(=O)C(C)OC(=O)CCn1c(C)csc1=O
InChIInChI=1S/C14H21NO5S/c1-4-5-8-19-13(17)11(3)20-12(16)6-7-15-10(2)9-21-14(15)18/h9,11H,4-8H2,1-3H3
InChIKeyCAFZKYKXHRRVAO-UHFFFAOYSA-N
XLogP1.88
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 40704753
3-(4-chlorophenoxy)propyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 55568503
[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 55386255
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 60669041
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
ethyl 2-[4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanoylamino]propanoate
CID 61344759
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 30261130
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 46625389
butyl 2-(2-cyanoacetyl)oxypropanoate
CID 23325215
3-(4-hydroxybutyl)-4-methyl-1,3-thiazol-2-one
CID 43509713
butyl (2R)-2-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]oxypropanoate
CID 95636366
N-ethyl-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 134063261

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyloxy]propanoate?
The IUPAC name of butyl 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyloxy]propanoate (CID 56807179) is butyl 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyloxy]propanoate.
What is the SMILES notation for butyl 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyloxy]propanoate?
The canonical SMILES for butyl 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyloxy]propanoate is CCCCOC(=O)C(C)OC(=O)CCn1c(C)csc1=O.
What is the InChIKey of butyl 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyloxy]propanoate?
The InChIKey is CAFZKYKXHRRVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-4-5-8-19-13(17)11(3)20-12(16)6-7-15-10(2)9-21-14(15)18/h9,11H,4-8H2,1-3H3.
What are the key properties of butyl 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyloxy]propanoate?
butyl 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyloxy]propanoate has a molecular weight of 315.39 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyloxy]propanoate is sourced from PubChem (CID 56807179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).