ethyl 2-(2-but-3-ynoxypropoxy)-2-(1,3-thiazol-4-yl)acetate;propane-2,2-diol

C17H27NO6S — CID 153379390

IUPACethyl 2-(2-but-3-ynoxypropoxy)-2-(1,3-thiazol-4-yl)acetate;propane-2,2-diol
SMILESC#CCCOC(C)COC(C(=O)OCC)c1cscn1.CC(C)(O)O
InChIInChI=1S/C14H19NO4S.C3H8O2/c1-4-6-7-18-11(3)8-19-13(14(16)17-5-2)12-9-20-10-15-12;1-3(2,4)5/h1,9-11,13H,5-8H2,2-3H3;4-5H,1-2H3
InChIKeyMENVUHRGOZFHDV-UHFFFAOYSA-N
MW373.47 g/mol
LogP1.90
Rot. Bonds9

About ethyl 2-(2-but-3-ynoxypropoxy)-2-(1,3-thiazol-4-yl)acetate;propane-2,2-diol

ethyl 2-(2-but-3-ynoxypropoxy)-2-(1,3-thiazol-4-yl)acetate;propane-2,2-diol (PubChem CID 153379390) has the molecular formula C17H27NO6S and a molecular weight of 373.47 g/mol. Its IUPAC name is ethyl 2-(2-but-3-ynoxypropoxy)-2-(1,3-thiazol-4-yl)acetate;propane-2,2-diol.

Molecular Properties

Compound Nameethyl 2-(2-but-3-ynoxypropoxy)-2-(1,3-thiazol-4-yl)acetate;propane-2,2-diol
PubChem CID153379390
Molecular FormulaC17H27NO6S
Molecular Weight373.47 g/mol
Exact Mass373.16
IUPAC Nameethyl 2-(2-but-3-ynoxypropoxy)-2-(1,3-thiazol-4-yl)acetate;propane-2,2-diol
SMILESC#CCCOC(C)COC(C(=O)OCC)c1cscn1.CC(C)(O)O
InChIInChI=1S/C14H19NO4S.C3H8O2/c1-4-6-7-18-11(3)8-19-13(14(16)17-5-2)12-9-20-10-15-12;1-3(2,4)5/h1,9-11,13H,5-8H2,2-3H3;4-5H,1-2H3
InChIKeyMENVUHRGOZFHDV-UHFFFAOYSA-N
XLogP1.90
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-but-3-ynoxypropoxy)-2-(1,3-thiazol-4-yl)acetate;propane-2,2-diol?
The IUPAC name of ethyl 2-(2-but-3-ynoxypropoxy)-2-(1,3-thiazol-4-yl)acetate;propane-2,2-diol (CID 153379390) is ethyl 2-(2-but-3-ynoxypropoxy)-2-(1,3-thiazol-4-yl)acetate;propane-2,2-diol.
What is the SMILES notation for ethyl 2-(2-but-3-ynoxypropoxy)-2-(1,3-thiazol-4-yl)acetate;propane-2,2-diol?
The canonical SMILES for ethyl 2-(2-but-3-ynoxypropoxy)-2-(1,3-thiazol-4-yl)acetate;propane-2,2-diol is C#CCCOC(C)COC(C(=O)OCC)c1cscn1.CC(C)(O)O.
What is the InChIKey of ethyl 2-(2-but-3-ynoxypropoxy)-2-(1,3-thiazol-4-yl)acetate;propane-2,2-diol?
The InChIKey is MENVUHRGOZFHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S.C3H8O2/c1-4-6-7-18-11(3)8-19-13(14(16)17-5-2)12-9-20-10-15-12;1-3(2,4)5/h1,9-11,13H,5-8H2,2-3H3;4-5H,1-2H3.
What are the key properties of ethyl 2-(2-but-3-ynoxypropoxy)-2-(1,3-thiazol-4-yl)acetate;propane-2,2-diol?
ethyl 2-(2-but-3-ynoxypropoxy)-2-(1,3-thiazol-4-yl)acetate;propane-2,2-diol has a molecular weight of 373.47 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-but-3-ynoxypropoxy)-2-(1,3-thiazol-4-yl)acetate;propane-2,2-diol is sourced from PubChem (CID 153379390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).