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

C11H16N2O3S2 — CID 2245402

IUPACethyl 4-methyl-2-(3-methylsulfanylpropanoylamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCSC)nc1C
InChIInChI=1S/C11H16N2O3S2/c1-4-16-10(15)9-7(2)12-11(18-9)13-8(14)5-6-17-3/h4-6H2,1-3H3,(H,12,13,14)
InChIKeyNUQQKDJTYOKUIL-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.32
Rot. Bonds6

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

ethyl 4-methyl-2-(3-methylsulfanylpropanoylamino)-1,3-thiazole-5-carboxylate (PubChem CID 2245402) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is ethyl 4-methyl-2-(3-methylsulfanylpropanoylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(3-methylsulfanylpropanoylamino)-1,3-thiazole-5-carboxylate
PubChem CID2245402
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Nameethyl 4-methyl-2-(3-methylsulfanylpropanoylamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCSC)nc1C
InChIInChI=1S/C11H16N2O3S2/c1-4-16-10(15)9-7(2)12-11(18-9)13-8(14)5-6-17-3/h4-6H2,1-3H3,(H,12,13,14)
InChIKeyNUQQKDJTYOKUIL-UHFFFAOYSA-N
XLogP2.32
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(3-methylsulfanylpropanoylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(3-methylsulfanylpropanoylamino)-1,3-thiazole-5-carboxylate (CID 2245402) is ethyl 4-methyl-2-(3-methylsulfanylpropanoylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(3-methylsulfanylpropanoylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(3-methylsulfanylpropanoylamino)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CCSC)nc1C.
What is the InChIKey of ethyl 4-methyl-2-(3-methylsulfanylpropanoylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is NUQQKDJTYOKUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-4-16-10(15)9-7(2)12-11(18-9)13-8(14)5-6-17-3/h4-6H2,1-3H3,(H,12,13,14).
What are the key properties of ethyl 4-methyl-2-(3-methylsulfanylpropanoylamino)-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-(3-methylsulfanylpropanoylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(3-methylsulfanylpropanoylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2245402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).