bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate

C18H26N4O9S2 — CID 139067638

IUPACbis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate
SMILESCCOC(=O)c1nc(N)sc1C(=O)OCC.CCOC(=O)c1nc(N)sc1C(=O)OCC.O
InChIInChI=1S/2C9H12N2O4S.H2O/c2*1-3-14-7(12)5-6(8(13)15-4-2)16-9(10)11-5;/h2*3-4H2,1-2H3,(H2,10,11);1H2
InChIKeyMUGZOAJGGNAKBG-UHFFFAOYSA-N
MW506.56 g/mol
LogP1.33
Rot. Bonds8

About bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate

bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate (PubChem CID 139067638) has the molecular formula C18H26N4O9S2 and a molecular weight of 506.56 g/mol. Its IUPAC name is bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate.

Molecular Properties

Compound Namebis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate
PubChem CID139067638
Molecular FormulaC18H26N4O9S2
Molecular Weight506.56 g/mol
Exact Mass506.11
IUPAC Namebis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate
SMILESCCOC(=O)c1nc(N)sc1C(=O)OCC.CCOC(=O)c1nc(N)sc1C(=O)OCC.O
InChIInChI=1S/2C9H12N2O4S.H2O/c2*1-3-14-7(12)5-6(8(13)15-4-2)16-9(10)11-5;/h2*3-4H2,1-2H3,(H2,10,11);1H2
InChIKeyMUGZOAJGGNAKBG-UHFFFAOYSA-N
XLogP1.33
TPSA214.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

5-O-ethyl 4-O-methyl 2-amino-1,3-thiazole-4,5-dicarboxylate
CID 88820286
ethane;ethyl 2-amino-5-methyl-1,3-thiazole-4-carboxylate
CID 145143337
diethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate
CID 15009545
ethyl 2-amino-4-formyl-1,3-thiazole-5-carboxylate
CID 59864685
ethyl 2-amino-5-ethynyl-1,3-thiazole-4-carboxylate
CID 86609812
diethyl 2-(methylamino)-1,3-thiazole-4,5-dicarboxylate
CID 27277044
diethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate
CID 86609815
diethyl 2-acetamido-1,3-thiazole-4,5-dicarboxylate
CID 20788327
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 2-amino-5-(3-chloropropyl)-1,3-thiazole-4-carboxylate
CID 59418686
diethyl 2-(4-methoxyphenyl)-1,3-thiazole-4,5-dicarboxylate
CID 149293605
ethyl 2-amino-4-(3,5-dichlorophenyl)-1,3-thiazole-5-carboxylate
CID 34173292

Frequently Asked Questions

What is the IUPAC name of bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate?
The IUPAC name of bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate (CID 139067638) is bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate.
What is the SMILES notation for bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate?
The canonical SMILES for bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate is CCOC(=O)c1nc(N)sc1C(=O)OCC.CCOC(=O)c1nc(N)sc1C(=O)OCC.O.
What is the InChIKey of bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate?
The InChIKey is MUGZOAJGGNAKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12N2O4S.H2O/c2*1-3-14-7(12)5-6(8(13)15-4-2)16-9(10)11-5;/h2*3-4H2,1-2H3,(H2,10,11);1H2.
What are the key properties of bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate?
bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate has a molecular weight of 506.56 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate);hydrate is sourced from PubChem (CID 139067638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).