N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-4-fluorobenzamide

C19H12ClFN4O2S — CID 50777910

IUPACN-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-4-fluorobenzamide
SMILESO=C(NCc1cc(=O)n2nc(-c3cccc(Cl)c3)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C19H12ClFN4O2S/c20-13-3-1-2-12(8-13)18-24-25-16(26)9-15(23-19(25)28-18)10-22-17(27)11-4-6-14(21)7-5-11/h1-9H,10H2,(H,22,27)
InChIKeyYMSROVKAMOPIQZ-UHFFFAOYSA-N
MW414.85 g/mol
LogP3.54
Rot. Bonds4

About N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-4-fluorobenzamide

N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-4-fluorobenzamide (PubChem CID 50777910) has the molecular formula C19H12ClFN4O2S and a molecular weight of 414.85 g/mol. Its IUPAC name is N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-4-fluorobenzamide
PubChem CID50777910
Molecular FormulaC19H12ClFN4O2S
Molecular Weight414.85 g/mol
Exact Mass414.04
IUPAC NameN-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-4-fluorobenzamide
SMILESO=C(NCc1cc(=O)n2nc(-c3cccc(Cl)c3)sc2n1)c1ccc(F)cc1
InChIInChI=1S/C19H12ClFN4O2S/c20-13-3-1-2-12(8-13)18-24-25-16(26)9-15(23-19(25)28-18)10-22-17(27)11-4-6-14(21)7-5-11/h1-9H,10H2,(H,22,27)
InChIKeyYMSROVKAMOPIQZ-UHFFFAOYSA-N
XLogP3.54
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-4-fluorobenzamide?
The IUPAC name of N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-4-fluorobenzamide (CID 50777910) is N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-4-fluorobenzamide?
The canonical SMILES for N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-4-fluorobenzamide is O=C(NCc1cc(=O)n2nc(-c3cccc(Cl)c3)sc2n1)c1ccc(F)cc1.
What is the InChIKey of N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-4-fluorobenzamide?
The InChIKey is YMSROVKAMOPIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4O2S/c20-13-3-1-2-12(8-13)18-24-25-16(26)9-15(23-19(25)28-18)10-22-17(27)11-4-6-14(21)7-5-11/h1-9H,10H2,(H,22,27).
What are the key properties of N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-4-fluorobenzamide?
N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-4-fluorobenzamide has a molecular weight of 414.85 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 50777910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).