ethyl 2-[2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C22H19FN6O3S2 — CID 3177757

IUPACethyl 2-[2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(F)cc2)n1
InChIInChI=1S/C22H19FN6O3S2/c1-2-32-19(31)10-16-12-33-21(25-16)26-18(30)13-34-22-28-27-20(14-4-3-9-24-11-14)29(22)17-7-5-15(23)6-8-17/h3-9,11-12H,2,10,13H2,1H3,(H,25,26,30)
InChIKeyLOTXEKLHFDEFLS-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.76
Rot. Bonds9

About ethyl 2-[2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 3177757) has the molecular formula C22H19FN6O3S2 and a molecular weight of 498.57 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID3177757
Molecular FormulaC22H19FN6O3S2
Molecular Weight498.57 g/mol
Exact Mass498.09
IUPAC Nameethyl 2-[2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(F)cc2)n1
InChIInChI=1S/C22H19FN6O3S2/c1-2-32-19(31)10-16-12-33-21(25-16)26-18(30)13-34-22-28-27-20(14-4-3-9-24-11-14)29(22)17-7-5-15(23)6-8-17/h3-9,11-12H,2,10,13H2,1H3,(H,25,26,30)
InChIKeyLOTXEKLHFDEFLS-UHFFFAOYSA-N
XLogP3.76
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 3177757) is ethyl 2-[2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is LOTXEKLHFDEFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3S2/c1-2-32-19(31)10-16-12-33-21(25-16)26-18(30)13-34-22-28-27-20(14-4-3-9-24-11-14)29(22)17-7-5-15(23)6-8-17/h3-9,11-12H,2,10,13H2,1H3,(H,25,26,30).
What are the key properties of ethyl 2-[2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 498.57 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 3177757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).