diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate

C13H18N2O5S — CID 43409386

IUPACdiethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)Cc1csc(C)n1)C(=O)OCC
InChIInChI=1S/C13H18N2O5S/c1-4-19-12(17)11(13(18)20-5-2)15-10(16)6-9-7-21-8(3)14-9/h7,11H,4-6H2,1-3H3,(H,15,16)
InChIKeyCHFJJVWYHIEFRA-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.61
Rot. Bonds7

About diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate

diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate (PubChem CID 43409386) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate
PubChem CID43409386
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namediethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)Cc1csc(C)n1)C(=O)OCC
InChIInChI=1S/C13H18N2O5S/c1-4-19-12(17)11(13(18)20-5-2)15-10(16)6-9-7-21-8(3)14-9/h7,11H,4-6H2,1-3H3,(H,15,16)
InChIKeyCHFJJVWYHIEFRA-UHFFFAOYSA-N
XLogP0.61
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 43630580
N-methoxy-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 60716850
(2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 51052302
(2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid
CID 63307024
1,1-diethoxy-3-(2-methyl-1,3-thiazol-4-yl)propan-2-one
CID 79495928
(2S)-4-hydroxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]butanoic acid
CID 107822577
N-(2,2-dimethoxyethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 110463239
ethyl 4-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]piperidine-1-carboxylate
CID 31339684
2-(2-methyl-1,3-thiazol-4-yl)-N-[(2R,3R)-3-phenoxybutan-2-yl]acetamide
CID 97215730
2-(2-methyl-1,3-thiazol-4-yl)-N-[(2S,3S)-3-phenoxybutan-2-yl]acetamide
CID 97215731
N-(2-methyl-1-phenylpropyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 78813908
methyl 2-methyl-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanoate
CID 43431437

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate (CID 43409386) is diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate is CCOC(=O)C(NC(=O)Cc1csc(C)n1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate?
The InChIKey is CHFJJVWYHIEFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-4-19-12(17)11(13(18)20-5-2)15-10(16)6-9-7-21-8(3)14-9/h7,11H,4-6H2,1-3H3,(H,15,16).
What are the key properties of diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate?
diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate has a molecular weight of 314.36 g/mol, XLogP of 0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate is sourced from PubChem (CID 43409386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).