methyl 4-fluoro-3-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate

C18H14FN5O2S — CID 133449694

IUPACmethyl 4-fluoro-3-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(F)c(CNc2nn3cc(-c4cccnc4)nc3s2)c1
InChIInChI=1S/C18H14FN5O2S/c1-26-16(25)11-4-5-14(19)13(7-11)9-21-17-23-24-10-15(22-18(24)27-17)12-3-2-6-20-8-12/h2-8,10H,9H2,1H3,(H,21,23)
InChIKeyHINFBEBYWFAGBG-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.39
Rot. Bonds5

About methyl 4-fluoro-3-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate

methyl 4-fluoro-3-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate (PubChem CID 133449694) has the molecular formula C18H14FN5O2S and a molecular weight of 383.41 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate
PubChem CID133449694
Molecular FormulaC18H14FN5O2S
Molecular Weight383.41 g/mol
Exact Mass383.09
IUPAC Namemethyl 4-fluoro-3-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(F)c(CNc2nn3cc(-c4cccnc4)nc3s2)c1
InChIInChI=1S/C18H14FN5O2S/c1-26-16(25)11-4-5-14(19)13(7-11)9-21-17-23-24-10-15(22-18(24)27-17)12-3-2-6-20-8-12/h2-8,10H,9H2,1H3,(H,21,23)
InChIKeyHINFBEBYWFAGBG-UHFFFAOYSA-N
XLogP3.39
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-fluoro-3-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate (CID 133449694) is methyl 4-fluoro-3-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate is COC(=O)c1ccc(F)c(CNc2nn3cc(-c4cccnc4)nc3s2)c1.
What is the InChIKey of methyl 4-fluoro-3-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate?
The InChIKey is HINFBEBYWFAGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2S/c1-26-16(25)11-4-5-14(19)13(7-11)9-21-17-23-24-10-15(22-18(24)27-17)12-3-2-6-20-8-12/h2-8,10H,9H2,1H3,(H,21,23).
What are the key properties of methyl 4-fluoro-3-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate?
methyl 4-fluoro-3-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate has a molecular weight of 383.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 133449694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).