ethyl 2-[2-[[2-(4-methylpiperazine-1-carbothioyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate

C15H22N4O3S3 — CID 504139

IUPACethyl 2-[2-[[2-(4-methylpiperazine-1-carbothioyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSC(=S)N2CCN(C)CC2)n1
InChIInChI=1S/C15H22N4O3S3/c1-3-22-13(21)8-11-9-24-14(16-11)17-12(20)10-25-15(23)19-6-4-18(2)5-7-19/h9H,3-8,10H2,1-2H3,(H,16,17,20)
InChIKeySDXUROPQYXPYBT-UHFFFAOYSA-N
MW402.57 g/mol
LogP1.45
Rot. Bonds6

About ethyl 2-[2-[[2-(4-methylpiperazine-1-carbothioyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-(4-methylpiperazine-1-carbothioyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 504139) has the molecular formula C15H22N4O3S3 and a molecular weight of 402.57 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(4-methylpiperazine-1-carbothioyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(4-methylpiperazine-1-carbothioyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID504139
Molecular FormulaC15H22N4O3S3
Molecular Weight402.57 g/mol
Exact Mass402.09
IUPAC Nameethyl 2-[2-[[2-(4-methylpiperazine-1-carbothioyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSC(=S)N2CCN(C)CC2)n1
InChIInChI=1S/C15H22N4O3S3/c1-3-22-13(21)8-11-9-24-14(16-11)17-12(20)10-25-15(23)19-6-4-18(2)5-7-19/h9H,3-8,10H2,1-2H3,(H,16,17,20)
InChIKeySDXUROPQYXPYBT-UHFFFAOYSA-N
XLogP1.45
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(4-methylpiperazine-1-carbothioyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(4-methylpiperazine-1-carbothioyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 504139) is ethyl 2-[2-[[2-(4-methylpiperazine-1-carbothioyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(4-methylpiperazine-1-carbothioyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(4-methylpiperazine-1-carbothioyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSC(=S)N2CCN(C)CC2)n1.
What is the InChIKey of ethyl 2-[2-[[2-(4-methylpiperazine-1-carbothioyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is SDXUROPQYXPYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S3/c1-3-22-13(21)8-11-9-24-14(16-11)17-12(20)10-25-15(23)19-6-4-18(2)5-7-19/h9H,3-8,10H2,1-2H3,(H,16,17,20).
What are the key properties of ethyl 2-[2-[[2-(4-methylpiperazine-1-carbothioyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(4-methylpiperazine-1-carbothioyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 402.57 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(4-methylpiperazine-1-carbothioyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 504139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).