3-chloro-4-fluoro-N-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]benzamide

C19H12ClFN4O2S — CID 50778098

IUPAC3-chloro-4-fluoro-N-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]benzamide
SMILESO=C(NCc1cc(=O)n2nc(-c3ccccc3)sc2n1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H12ClFN4O2S/c20-14-8-12(6-7-15(14)21)17(27)22-10-13-9-16(26)25-19(23-13)28-18(24-25)11-4-2-1-3-5-11/h1-9H,10H2,(H,22,27)
InChIKeyLTTDLKVNMDBVDT-UHFFFAOYSA-N
MW414.85 g/mol
LogP3.54
Rot. Bonds4

About 3-chloro-4-fluoro-N-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]benzamide

3-chloro-4-fluoro-N-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]benzamide (PubChem CID 50778098) has the molecular formula C19H12ClFN4O2S and a molecular weight of 414.85 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]benzamide
PubChem CID50778098
Molecular FormulaC19H12ClFN4O2S
Molecular Weight414.85 g/mol
Exact Mass414.04
IUPAC Name3-chloro-4-fluoro-N-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]benzamide
SMILESO=C(NCc1cc(=O)n2nc(-c3ccccc3)sc2n1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H12ClFN4O2S/c20-14-8-12(6-7-15(14)21)17(27)22-10-13-9-16(26)25-19(23-13)28-18(24-25)11-4-2-1-3-5-11/h1-9H,10H2,(H,22,27)
InChIKeyLTTDLKVNMDBVDT-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 3-chloro-4-fluoro-N-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]benzamide (CID 50778098) is 3-chloro-4-fluoro-N-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]benzamide is O=C(NCc1cc(=O)n2nc(-c3ccccc3)sc2n1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]benzamide?
The InChIKey is LTTDLKVNMDBVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4O2S/c20-14-8-12(6-7-15(14)21)17(27)22-10-13-9-16(26)25-19(23-13)28-18(24-25)11-4-2-1-3-5-11/h1-9H,10H2,(H,22,27).
What are the key properties of 3-chloro-4-fluoro-N-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]benzamide?
3-chloro-4-fluoro-N-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]benzamide 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 3-chloro-4-fluoro-N-[(5-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]benzamide is sourced from PubChem (CID 50778098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).