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

C19H14F2N4O2S — CID 133449705

IUPACmethyl 4-fluoro-3-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(F)c(CNc2nn3cc(-c4ccc(F)cc4)nc3s2)c1
InChIInChI=1S/C19H14F2N4O2S/c1-27-17(26)12-4-7-15(21)13(8-12)9-22-18-24-25-10-16(23-19(25)28-18)11-2-5-14(20)6-3-11/h2-8,10H,9H2,1H3,(H,22,24)
InChIKeyVJBYYSWUPQWQGR-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.13
Rot. Bonds5

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

methyl 4-fluoro-3-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]benzoate (PubChem CID 133449705) has the molecular formula C19H14F2N4O2S and a molecular weight of 400.41 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]benzoate
PubChem CID133449705
Molecular FormulaC19H14F2N4O2S
Molecular Weight400.41 g/mol
Exact Mass400.08
IUPAC Namemethyl 4-fluoro-3-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(F)c(CNc2nn3cc(-c4ccc(F)cc4)nc3s2)c1
InChIInChI=1S/C19H14F2N4O2S/c1-27-17(26)12-4-7-15(21)13(8-12)9-22-18-24-25-10-16(23-19(25)28-18)11-2-5-14(20)6-3-11/h2-8,10H,9H2,1H3,(H,22,24)
InChIKeyVJBYYSWUPQWQGR-UHFFFAOYSA-N
XLogP4.13
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]benzoate?
The IUPAC name of methyl 4-fluoro-3-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]benzoate (CID 133449705) is methyl 4-fluoro-3-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]benzoate is COC(=O)c1ccc(F)c(CNc2nn3cc(-c4ccc(F)cc4)nc3s2)c1.
What is the InChIKey of methyl 4-fluoro-3-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]benzoate?
The InChIKey is VJBYYSWUPQWQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O2S/c1-27-17(26)12-4-7-15(21)13(8-12)9-22-18-24-25-10-16(23-19(25)28-18)11-2-5-14(20)6-3-11/h2-8,10H,9H2,1H3,(H,22,24).
What are the key properties of methyl 4-fluoro-3-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]benzoate?
methyl 4-fluoro-3-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]benzoate has a molecular weight of 400.41 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]benzoate is sourced from PubChem (CID 133449705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).