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

C10H16N2O2S — CID 78907486

IUPACethyl 2-(butylamino)-1,3-thiazole-4-carboxylate
SMILESCCCCNc1nc(C(=O)OCC)cs1
InChIInChI=1S/C10H16N2O2S/c1-3-5-6-11-10-12-8(7-15-10)9(13)14-4-2/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyDMELXNQQNALKKX-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.53
Rot. Bonds6

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

ethyl 2-(butylamino)-1,3-thiazole-4-carboxylate (PubChem CID 78907486) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is ethyl 2-(butylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(butylamino)-1,3-thiazole-4-carboxylate
PubChem CID78907486
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Nameethyl 2-(butylamino)-1,3-thiazole-4-carboxylate
SMILESCCCCNc1nc(C(=O)OCC)cs1
InChIInChI=1S/C10H16N2O2S/c1-3-5-6-11-10-12-8(7-15-10)9(13)14-4-2/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyDMELXNQQNALKKX-UHFFFAOYSA-N
XLogP2.53
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.53
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-(butylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(butylamino)-1,3-thiazole-4-carboxylate (CID 78907486) is ethyl 2-(butylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(butylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(butylamino)-1,3-thiazole-4-carboxylate is CCCCNc1nc(C(=O)OCC)cs1.
What is the InChIKey of ethyl 2-(butylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is DMELXNQQNALKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-3-5-6-11-10-12-8(7-15-10)9(13)14-4-2/h7H,3-6H2,1-2H3,(H,11,12).
What are the key properties of ethyl 2-(butylamino)-1,3-thiazole-4-carboxylate?
ethyl 2-(butylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 228.32 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 78907486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).