ethyl 2-(octylamino)-1,3-thiazole-4-carboxylate

C14H24N2O2S — CID 15053548

IUPACethyl 2-(octylamino)-1,3-thiazole-4-carboxylate
SMILESCCCCCCCCNc1nc(C(=O)OCC)cs1
InChIInChI=1S/C14H24N2O2S/c1-3-5-6-7-8-9-10-15-14-16-12(11-19-14)13(17)18-4-2/h11H,3-10H2,1-2H3,(H,15,16)
InChIKeyHTULWUGRKOEXOA-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.09
Rot. Bonds10

About ethyl 2-(octylamino)-1,3-thiazole-4-carboxylate

ethyl 2-(octylamino)-1,3-thiazole-4-carboxylate (PubChem CID 15053548) has the molecular formula C14H24N2O2S and a molecular weight of 284.43 g/mol. Its IUPAC name is ethyl 2-(octylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(octylamino)-1,3-thiazole-4-carboxylate
PubChem CID15053548
Molecular FormulaC14H24N2O2S
Molecular Weight284.43 g/mol
Exact Mass284.16
IUPAC Nameethyl 2-(octylamino)-1,3-thiazole-4-carboxylate
SMILESCCCCCCCCNc1nc(C(=O)OCC)cs1
InChIInChI=1S/C14H24N2O2S/c1-3-5-6-7-8-9-10-15-14-16-12(11-19-14)13(17)18-4-2/h11H,3-10H2,1-2H3,(H,15,16)
InChIKeyHTULWUGRKOEXOA-UHFFFAOYSA-N
XLogP4.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(octylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(octylamino)-1,3-thiazole-4-carboxylate (CID 15053548) is ethyl 2-(octylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(octylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(octylamino)-1,3-thiazole-4-carboxylate is CCCCCCCCNc1nc(C(=O)OCC)cs1.
What is the InChIKey of ethyl 2-(octylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is HTULWUGRKOEXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-3-5-6-7-8-9-10-15-14-16-12(11-19-14)13(17)18-4-2/h11H,3-10H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-(octylamino)-1,3-thiazole-4-carboxylate?
ethyl 2-(octylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 284.43 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(octylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 15053548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).