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

C19H12ClFN4O2S — CID 50777964

IUPACN-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-fluorobenzamide
SMILESO=C(NCc1cc(=O)n2nc(-c3cccc(Cl)c3)sc2n1)c1ccccc1F
InChIInChI=1S/C19H12ClFN4O2S/c20-12-5-3-4-11(8-12)18-24-25-16(26)9-13(23-19(25)28-18)10-22-17(27)14-6-1-2-7-15(14)21/h1-9H,10H2,(H,22,27)
InChIKeyHKHLWNNCXZDVRE-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]-2-fluorobenzamide

N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-fluorobenzamide (PubChem CID 50777964) 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]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-fluorobenzamide
PubChem CID50777964
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]-2-fluorobenzamide
SMILESO=C(NCc1cc(=O)n2nc(-c3cccc(Cl)c3)sc2n1)c1ccccc1F
InChIInChI=1S/C19H12ClFN4O2S/c20-12-5-3-4-11(8-12)18-24-25-16(26)9-13(23-19(25)28-18)10-22-17(27)14-6-1-2-7-15(14)21/h1-9H,10H2,(H,22,27)
InChIKeyHKHLWNNCXZDVRE-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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Related Compounds

4-chloro-N-(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 3971209
N-[(4-chlorophenyl)methyl]-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 4232558
N-(4-amino-2-((2-((4-fluorobenzyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-chlorobenzamide
CID 135521506
N-(2-butyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-chlorobenzamide
CID 18891516
2-chloro-N-(2-isopropyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 18891564
N-(4-amino-2-((2-((2-chlorobenzyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-2-fluorobenzamide
CID 135521504
N-(4-amino-2-((2-((2-chlorobenzyl)amino)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-fluorobenzamide
CID 135705758
7-{[4-(2-fluorobenzoyl)piperazin-1-yl]methyl}-2-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 22581005
7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50778006
7-{[4-(3-fluorobenzoyl)piperazin-1-yl]methyl}-2-(4-fluorophenyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802827
2-(3-chlorophenyl)-7-{[4-(3-fluorobenzoyl)piperazin-1-yl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802848
7-{[4-(2-fluorobenzoyl)piperazin-1-yl]methyl}-2-(2-fluorophenyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802851

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]-2-fluorobenzamide?
The IUPAC name of N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-fluorobenzamide (CID 50777964) is N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-fluorobenzamide is O=C(NCc1cc(=O)n2nc(-c3cccc(Cl)c3)sc2n1)c1ccccc1F.
What is the InChIKey of N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-fluorobenzamide?
The InChIKey is HKHLWNNCXZDVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4O2S/c20-12-5-3-4-11(8-12)18-24-25-16(26)9-13(23-19(25)28-18)10-22-17(27)14-6-1-2-7-15(14)21/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]-2-fluorobenzamide?
N-[[2-(3-chlorophenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]-2-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]-2-fluorobenzamide is sourced from PubChem (CID 50777964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).