1-O-ethyl 3-O-(1,3-thiazol-2-yl) propanedioate

C8H9NO4S — CID 174640375

IUPAC1-O-ethyl 3-O-(1,3-thiazol-2-yl) propanedioate
SMILESCCOC(=O)CC(=O)Oc1nccs1
InChIInChI=1S/C8H9NO4S/c1-2-12-6(10)5-7(11)13-8-9-3-4-14-8/h3-4H,2,5H2,1H3
InChIKeyKEQQVQCEWRYWST-UHFFFAOYSA-N
MW215.23 g/mol
LogP1.00
Rot. Bonds4

About 1-O-ethyl 3-O-(1,3-thiazol-2-yl) propanedioate

1-O-ethyl 3-O-(1,3-thiazol-2-yl) propanedioate (PubChem CID 174640375) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(1,3-thiazol-2-yl) propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(1,3-thiazol-2-yl) propanedioate
PubChem CID174640375
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name1-O-ethyl 3-O-(1,3-thiazol-2-yl) propanedioate
SMILESCCOC(=O)CC(=O)Oc1nccs1
InChIInChI=1S/C8H9NO4S/c1-2-12-6(10)5-7(11)13-8-9-3-4-14-8/h3-4H,2,5H2,1H3
InChIKeyKEQQVQCEWRYWST-UHFFFAOYSA-N
XLogP1.00
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-O-amino 1-O-(1,3-thiazol-2-yl) pentanedioate
CID 70426557
ethyl 2-(1,3-thiazol-2-ylsulfanyl)acetate
CID 60658748
3-O-(3-chloropyrazin-2-yl) 1-O-ethyl propanedioate
CID 175272455
1,3-thiazol-2-yl N-ethyl-N-methylcarbamate
CID 174620445
ethyl 2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetate
CID 79421858
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 2-[4-(1,3-thiazol-2-yloxy)phenyl]propanoate
CID 12785117
ethyl 2-(1,3-thiazol-2-yl)propanoate
CID 158867991
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(1,3-thiazol-2-yl) propanedioate?
The IUPAC name of 1-O-ethyl 3-O-(1,3-thiazol-2-yl) propanedioate (CID 174640375) is 1-O-ethyl 3-O-(1,3-thiazol-2-yl) propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(1,3-thiazol-2-yl) propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(1,3-thiazol-2-yl) propanedioate is CCOC(=O)CC(=O)Oc1nccs1.
What is the InChIKey of 1-O-ethyl 3-O-(1,3-thiazol-2-yl) propanedioate?
The InChIKey is KEQQVQCEWRYWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-2-12-6(10)5-7(11)13-8-9-3-4-14-8/h3-4H,2,5H2,1H3.
What are the key properties of 1-O-ethyl 3-O-(1,3-thiazol-2-yl) propanedioate?
1-O-ethyl 3-O-(1,3-thiazol-2-yl) propanedioate has a molecular weight of 215.23 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(1,3-thiazol-2-yl) propanedioate is sourced from PubChem (CID 174640375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).