ethyl 5-(3-ethoxypropylamino)-3-methyl-1,2-thiazole-4-carboxylate

C12H20N2O3S — CID 79376446

IUPACethyl 5-(3-ethoxypropylamino)-3-methyl-1,2-thiazole-4-carboxylate
SMILESCCOCCCNc1snc(C)c1C(=O)OCC
InChIInChI=1S/C12H20N2O3S/c1-4-16-8-6-7-13-11-10(9(3)14-18-11)12(15)17-5-2/h13H,4-8H2,1-3H3
InChIKeyGCZLJXRXUDVLFB-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.47
Rot. Bonds8

About ethyl 5-(3-ethoxypropylamino)-3-methyl-1,2-thiazole-4-carboxylate

ethyl 5-(3-ethoxypropylamino)-3-methyl-1,2-thiazole-4-carboxylate (PubChem CID 79376446) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is ethyl 5-(3-ethoxypropylamino)-3-methyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-ethoxypropylamino)-3-methyl-1,2-thiazole-4-carboxylate
PubChem CID79376446
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Nameethyl 5-(3-ethoxypropylamino)-3-methyl-1,2-thiazole-4-carboxylate
SMILESCCOCCCNc1snc(C)c1C(=O)OCC
InChIInChI=1S/C12H20N2O3S/c1-4-16-8-6-7-13-11-10(9(3)14-18-11)12(15)17-5-2/h13H,4-8H2,1-3H3
InChIKeyGCZLJXRXUDVLFB-UHFFFAOYSA-N
XLogP2.47
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 5-(3-ethoxypropylamino)-3-methyl-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-ethoxypropylamino)-3-methyl-1,2-thiazole-4-carboxylate (CID 79376446) is ethyl 5-(3-ethoxypropylamino)-3-methyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-ethoxypropylamino)-3-methyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-ethoxypropylamino)-3-methyl-1,2-thiazole-4-carboxylate is CCOCCCNc1snc(C)c1C(=O)OCC.
What is the InChIKey of ethyl 5-(3-ethoxypropylamino)-3-methyl-1,2-thiazole-4-carboxylate?
The InChIKey is GCZLJXRXUDVLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-4-16-8-6-7-13-11-10(9(3)14-18-11)12(15)17-5-2/h13H,4-8H2,1-3H3.
What are the key properties of ethyl 5-(3-ethoxypropylamino)-3-methyl-1,2-thiazole-4-carboxylate?
ethyl 5-(3-ethoxypropylamino)-3-methyl-1,2-thiazole-4-carboxylate has a molecular weight of 272.37 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-ethoxypropylamino)-3-methyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 79376446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).