methyl 2-[2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate

C11H15N3O4S2 — CID 38984448

IUPACmethyl 2-[2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)CCSCC(N)=O)n1
InChIInChI=1S/C11H15N3O4S2/c1-18-10(17)4-7-5-20-11(13-7)14-9(16)2-3-19-6-8(12)15/h5H,2-4,6H2,1H3,(H2,12,15)(H,13,14,16)
InChIKeyGLDPHMCCAQTNFR-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.41
Rot. Bonds8

About methyl 2-[2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 38984448) has the molecular formula C11H15N3O4S2 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl 2-[2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID38984448
Molecular FormulaC11H15N3O4S2
Molecular Weight317.39 g/mol
Exact Mass317.05
IUPAC Namemethyl 2-[2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)CCSCC(N)=O)n1
InChIInChI=1S/C11H15N3O4S2/c1-18-10(17)4-7-5-20-11(13-7)14-9(16)2-3-19-6-8(12)15/h5H,2-4,6H2,1H3,(H2,12,15)(H,13,14,16)
InChIKeyGLDPHMCCAQTNFR-UHFFFAOYSA-N
XLogP0.41
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-(3-methoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 62589885
methyl 2-[2-(heptanoylamino)-1,3-thiazol-4-yl]acetate
CID 43431303
methyl 2-[2-(3-propoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 62715992
methyl 2-[2-[(2-benzylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetate
CID 35163203
methyl 2-[2-[3-(4-methoxyphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 38987123
methyl 2-[2-(cyclopent-3-ene-1-carbonylamino)-1,3-thiazol-4-yl]acetate
CID 64766673
methyl 2-[2-[(2-methylsulfonylacetyl)amino]-1,3-thiazol-4-yl]acetate
CID 61354731
methyl 2-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 43623058
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
methyl 2-[2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 8709347
methyl 2-[2-[[2-(pyridin-3-ylmethylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 47070400
methyl 2-[2-[(2-cyclohexyloxyacetyl)amino]-1,3-thiazol-4-yl]acetate
CID 51087089

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate (CID 38984448) is methyl 2-[2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NC(=O)CCSCC(N)=O)n1.
What is the InChIKey of methyl 2-[2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is GLDPHMCCAQTNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S2/c1-18-10(17)4-7-5-20-11(13-7)14-9(16)2-3-19-6-8(12)15/h5H,2-4,6H2,1H3,(H2,12,15)(H,13,14,16).
What are the key properties of methyl 2-[2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 317.39 g/mol, XLogP of 0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 38984448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).