methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate

C9H13N3O4S — CID 106241505

IUPACmethyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCCOCC(N)=O)s1
InChIInChI=1S/C9H13N3O4S/c1-15-8(14)6-4-12-9(17-6)11-2-3-16-5-7(10)13/h4H,2-3,5H2,1H3,(H2,10,13)(H,11,12)
InChIKeyYXRNWQSPTOSOAM-UHFFFAOYSA-N
MW259.29 g/mol
LogP-0.16
Rot. Bonds7

About methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate

methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate (PubChem CID 106241505) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate
PubChem CID106241505
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Namemethyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NCCOCC(N)=O)s1
InChIInChI=1S/C9H13N3O4S/c1-15-8(14)6-4-12-9(17-6)11-2-3-16-5-7(10)13/h4H,2-3,5H2,1H3,(H2,10,13)(H,11,12)
InChIKeyYXRNWQSPTOSOAM-UHFFFAOYSA-N
XLogP-0.16
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(octylamino)-1,3-thiazole-5-carboxylate
CID 113336783
methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 106241502
methyl 2-[2-(1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 80571434
methyl 2-[4-(dimethylamino)butylamino]-1,3-thiazole-5-carboxylate
CID 80571028
methyl 2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 113405769
methyl 2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylate
CID 80571719
methyl 2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 80572026
2-(3-ethoxypropylamino)-1,3-thiazole-5-carboxylic acid
CID 80571694
methyl 2-(4-propoxyanilino)-1,3-thiazole-5-carboxylate
CID 80571492
tert-butyl 2-(3-methoxybut-3-enylamino)-1,3-thiazole-5-carboxylate
CID 170222019
methyl 2-[3-(N-methylanilino)propylamino]-1,3-thiazole-5-carboxylate
CID 80569027
methyl 2-[2-(2,4-dichlorophenyl)ethylamino]-1,3-thiazole-5-carboxylate
CID 80571687

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate (CID 106241505) is methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NCCOCC(N)=O)s1.
What is the InChIKey of methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is YXRNWQSPTOSOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-15-8(14)6-4-12-9(17-6)11-2-3-16-5-7(10)13/h4H,2-3,5H2,1H3,(H2,10,13)(H,11,12).
What are the key properties of methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate?
methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 259.29 g/mol, XLogP of -0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-amino-2-oxoethoxy)ethylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 106241505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).