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

C13H22N2O2S2 — CID 116527146

IUPACethyl 2-(4-ethylsulfanylbutan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NC(C)CCSCC)sc1C
InChIInChI=1S/C13H22N2O2S2/c1-5-17-12(16)11-10(4)19-13(15-11)14-9(3)7-8-18-6-2/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyGSBWSYUYRICXFA-UHFFFAOYSA-N
MW302.47 g/mol
LogP3.57
Rot. Bonds8

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

ethyl 2-(4-ethylsulfanylbutan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 116527146) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is ethyl 2-(4-ethylsulfanylbutan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethylsulfanylbutan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID116527146
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC Nameethyl 2-(4-ethylsulfanylbutan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NC(C)CCSCC)sc1C
InChIInChI=1S/C13H22N2O2S2/c1-5-17-12(16)11-10(4)19-13(15-11)14-9(3)7-8-18-6-2/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyGSBWSYUYRICXFA-UHFFFAOYSA-N
XLogP3.57
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 53.57
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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Related Compounds

ethyl 2-(heptan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526761
ethyl 2-[1-(diethylamino)propan-2-ylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526669
ethyl 2-[(1-amino-1-oxopropan-2-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526523
ethyl 2-[1-(4-fluorophenyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526620
ethyl 5-methyl-2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 116527076
ethyl 2-(tert-butylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526343
ethyl 2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526394
ethyl 5-methyl-2-(1-pyridin-3-ylethylamino)-1,3-thiazole-4-carboxylate
CID 116526509
ethyl 5-methyl-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate
CID 106044664
ethyl 5-acetyl-2-[(4-amino-4-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 107378363
5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 115424136
ethyl 2-(cyclopropylmethylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526353

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethylsulfanylbutan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-ethylsulfanylbutan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate (CID 116527146) is ethyl 2-(4-ethylsulfanylbutan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethylsulfanylbutan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-ethylsulfanylbutan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NC(C)CCSCC)sc1C.
What is the InChIKey of ethyl 2-(4-ethylsulfanylbutan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is GSBWSYUYRICXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-5-17-12(16)11-10(4)19-13(15-11)14-9(3)7-8-18-6-2/h9H,5-8H2,1-4H3,(H,14,15).
What are the key properties of ethyl 2-(4-ethylsulfanylbutan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-(4-ethylsulfanylbutan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 302.47 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethylsulfanylbutan-2-ylamino)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116527146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).