ethyl 2-[2-[3-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-4-yl]acetate

C12H15N5O3S — CID 31517149

IUPACethyl 2-[2-[3-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCn2cncn2)n1
InChIInChI=1S/C12H15N5O3S/c1-2-20-11(19)5-9-6-21-12(15-9)16-10(18)3-4-17-8-13-7-14-17/h6-8H,2-5H2,1H3,(H,15,16,18)
InChIKeyNYLSJQFLEWXALB-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.87
Rot. Bonds7

About ethyl 2-[2-[3-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[3-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 31517149) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is ethyl 2-[2-[3-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID31517149
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Nameethyl 2-[2-[3-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CCn2cncn2)n1
InChIInChI=1S/C12H15N5O3S/c1-2-20-11(19)5-9-6-21-12(15-9)16-10(18)3-4-17-8-13-7-14-17/h6-8H,2-5H2,1H3,(H,15,16,18)
InChIKeyNYLSJQFLEWXALB-UHFFFAOYSA-N
XLogP0.87
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
ethyl 2-[2-(3-pyrrolidin-1-ylpropanoylamino)-1,3-thiazol-4-yl]acetate
CID 101012113
ethyl 2-[2-(3-propoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 62715817
ethyl 2-[2-(pent-4-enoylamino)-1,3-thiazol-4-yl]acetate
CID 51106392
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-methylpentanoate
CID 7848130
ethyl 2-[2-(prop-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 43622982
ethyl 2-[2-[3-(4-chlorophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 19220870
ethyl 3-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]propanoate
CID 80575297
ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate
CID 16637409
ethyl 2-[2-[[2-(4-aminophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 110451962
ethyl 2-[2-[(1-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 19474564

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-4-yl]acetate (CID 31517149) is ethyl 2-[2-[3-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CCn2cncn2)n1.
What is the InChIKey of ethyl 2-[2-[3-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is NYLSJQFLEWXALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-2-20-11(19)5-9-6-21-12(15-9)16-10(18)3-4-17-8-13-7-14-17/h6-8H,2-5H2,1H3,(H,15,16,18).
What are the key properties of ethyl 2-[2-[3-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[3-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 309.35 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(1,2,4-triazol-1-yl)propanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 31517149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).