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

C20H14ClFN4O2S — CID 50777899

IUPAC3-chloro-4-fluoro-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
SMILESCc1ccccc1-c1nn2c(=O)cc(CNC(=O)c3ccc(F)c(Cl)c3)nc2s1
InChIInChI=1S/C20H14ClFN4O2S/c1-11-4-2-3-5-14(11)19-25-26-17(27)9-13(24-20(26)29-19)10-23-18(28)12-6-7-16(22)15(21)8-12/h2-9H,10H2,1H3,(H,23,28)
InChIKeyQYOQTOZFOPAXPD-UHFFFAOYSA-N
MW428.88 g/mol
LogP3.85
Rot. Bonds4

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

3-chloro-4-fluoro-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide (PubChem CID 50777899) has the molecular formula C20H14ClFN4O2S and a molecular weight of 428.88 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
PubChem CID50777899
Molecular FormulaC20H14ClFN4O2S
Molecular Weight428.88 g/mol
Exact Mass428.05
IUPAC Name3-chloro-4-fluoro-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide
SMILESCc1ccccc1-c1nn2c(=O)cc(CNC(=O)c3ccc(F)c(Cl)c3)nc2s1
InChIInChI=1S/C20H14ClFN4O2S/c1-11-4-2-3-5-14(11)19-25-26-17(27)9-13(24-20(26)29-19)10-23-18(28)12-6-7-16(22)15(21)8-12/h2-9H,10H2,1H3,(H,23,28)
InChIKeyQYOQTOZFOPAXPD-UHFFFAOYSA-N
XLogP3.85
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 4232558
7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-phenyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50778006
2-(3-chlorophenyl)-7-{[4-(3-fluorobenzoyl)piperazin-1-yl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50802848
2-(2-chlorophenyl)-7-{[4-(4-fluorobenzoyl)piperazin-1-yl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803109
2-(2-chlorophenyl)-7-{[4-(2-fluorobenzoyl)piperazin-1-yl]methyl}-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803222
7-{[4-(4-chlorobenzoyl)piperazin-1-yl]methyl}-2-(2-fluorophenyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803226
7-{[4-(3-chlorobenzoyl)piperazin-1-yl]methyl}-2-(3-fluorophenyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 50803231
6-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazine-2-carboxamide
CID 141534025
N-[(6S,7R)-2-(2-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide
CID 9982542
N-[(6S,7R)-2-(2-chlorophenyl)-7-(4-fluorophenyl)-5-oxo-6,7-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]acetamide
CID 10319773
7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46321221
N-{[2-(2-chlorophenyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl}-4-fluorobenzamide
CID 50777872

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide (CID 50777899) is 3-chloro-4-fluoro-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide is Cc1ccccc1-c1nn2c(=O)cc(CNC(=O)c3ccc(F)c(Cl)c3)nc2s1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide?
The InChIKey is QYOQTOZFOPAXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O2S/c1-11-4-2-3-5-14(11)19-25-26-17(27)9-13(24-20(26)29-19)10-23-18(28)12-6-7-16(22)15(21)8-12/h2-9H,10H2,1H3,(H,23,28).
What are the key properties of 3-chloro-4-fluoro-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide?
3-chloro-4-fluoro-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide has a molecular weight of 428.88 g/mol, XLogP of 3.85, 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-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]benzamide is sourced from PubChem (CID 50777899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).