methyl 2-[2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate

C14H13N5O3S2 — CID 2359616

IUPACmethyl 2-[2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)CSc2nnc3ccccn23)n1
InChIInChI=1S/C14H13N5O3S2/c1-22-12(21)6-9-7-23-13(15-9)16-11(20)8-24-14-18-17-10-4-2-3-5-19(10)14/h2-5,7H,6,8H2,1H3,(H,15,16,20)
InChIKeyLLTVYCBZYVPDHM-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.63
Rot. Bonds6

About methyl 2-[2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 2359616) has the molecular formula C14H13N5O3S2 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 2-[2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID2359616
Molecular FormulaC14H13N5O3S2
Molecular Weight363.42 g/mol
Exact Mass363.05
IUPAC Namemethyl 2-[2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)CSc2nnc3ccccn23)n1
InChIInChI=1S/C14H13N5O3S2/c1-22-12(21)6-9-7-23-13(15-9)16-11(20)8-24-14-18-17-10-4-2-3-5-19(10)14/h2-5,7H,6,8H2,1H3,(H,15,16,20)
InChIKeyLLTVYCBZYVPDHM-UHFFFAOYSA-N
XLogP1.63
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 2359616) is methyl 2-[2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NC(=O)CSc2nnc3ccccn23)n1.
What is the InChIKey of methyl 2-[2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is LLTVYCBZYVPDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3S2/c1-22-12(21)6-9-7-23-13(15-9)16-11(20)8-24-14-18-17-10-4-2-3-5-19(10)14/h2-5,7H,6,8H2,1H3,(H,15,16,20).
What are the key properties of methyl 2-[2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 363.42 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2359616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).