2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylic acid;2-methoxyethyl 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylate

C17H24N2O9S2 — CID 162148824

IUPAC2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylic acid;2-methoxyethyl 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylate
SMILESCOCCOC(=O)c1cnc(OCCOC)s1.COCCOc1ncc(C(=O)O)s1
InChIInChI=1S/C10H15NO5S.C7H9NO4S/c1-13-3-5-15-9(12)8-7-11-10(17-8)16-6-4-14-2;1-11-2-3-12-7-8-4-5(13-7)6(9)10/h7H,3-6H2,1-2H3;4H,2-3H2,1H3,(H,9,10)
InChIKeyZKXOHFVAKNRAGQ-UHFFFAOYSA-N
MW464.52 g/mol
LogP1.84
Rot. Bonds13

About 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylic acid;2-methoxyethyl 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylate

2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylic acid;2-methoxyethyl 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylate (PubChem CID 162148824) has the molecular formula C17H24N2O9S2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylic acid;2-methoxyethyl 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylic acid;2-methoxyethyl 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylate
PubChem CID162148824
Molecular FormulaC17H24N2O9S2
Molecular Weight464.52 g/mol
Exact Mass464.09
IUPAC Name2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylic acid;2-methoxyethyl 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylate
SMILESCOCCOC(=O)c1cnc(OCCOC)s1.COCCOc1ncc(C(=O)O)s1
InChIInChI=1S/C10H15NO5S.C7H9NO4S/c1-13-3-5-15-9(12)8-7-11-10(17-8)16-6-4-14-2;1-11-2-3-12-7-8-4-5(13-7)6(9)10/h7H,3-6H2,1-2H3;4H,2-3H2,1H3,(H,9,10)
InChIKeyZKXOHFVAKNRAGQ-UHFFFAOYSA-N
XLogP1.84
TPSA135.53 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylic acid;2-methoxyethyl 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylic acid;2-methoxyethyl 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylate (CID 162148824) is 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylic acid;2-methoxyethyl 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylic acid;2-methoxyethyl 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylic acid;2-methoxyethyl 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylate is COCCOC(=O)c1cnc(OCCOC)s1.COCCOc1ncc(C(=O)O)s1.
What is the InChIKey of 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylic acid;2-methoxyethyl 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylate?
The InChIKey is ZKXOHFVAKNRAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S.C7H9NO4S/c1-13-3-5-15-9(12)8-7-11-10(17-8)16-6-4-14-2;1-11-2-3-12-7-8-4-5(13-7)6(9)10/h7H,3-6H2,1-2H3;4H,2-3H2,1H3,(H,9,10).
What are the key properties of 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylic acid;2-methoxyethyl 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylate?
2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylic acid;2-methoxyethyl 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 1.84, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylic acid;2-methoxyethyl 2-(2-methoxyethoxy)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 162148824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).