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

C20H15FN4O2S2 — CID 24793724

IUPAC2-fluoro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
SMILESCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3F)nc2s1
InChIInChI=1S/C20H15FN4O2S2/c1-12-24-25-18(26)10-13(22-20(25)29-12)11-28-17-9-5-4-8-16(17)23-19(27)14-6-2-3-7-15(14)21/h2-10H,11H2,1H3,(H,23,27)
InChIKeyWGSLXCZHUQNLHY-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.14
Rot. Bonds5

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

2-fluoro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide (PubChem CID 24793724) has the molecular formula C20H15FN4O2S2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
PubChem CID24793724
Molecular FormulaC20H15FN4O2S2
Molecular Weight426.50 g/mol
Exact Mass426.06
IUPAC Name2-fluoro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide
SMILESCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3F)nc2s1
InChIInChI=1S/C20H15FN4O2S2/c1-12-24-25-18(26)10-13(22-20(25)29-12)11-28-17-9-5-4-8-16(17)23-19(27)14-6-2-3-7-15(14)21/h2-10H,11H2,1H3,(H,23,27)
InChIKeyWGSLXCZHUQNLHY-UHFFFAOYSA-N
XLogP4.14
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide (CID 24793724) is 2-fluoro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide is Cc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccccc3F)nc2s1.
What is the InChIKey of 2-fluoro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?
The InChIKey is WGSLXCZHUQNLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2S2/c1-12-24-25-18(26)10-13(22-20(25)29-12)11-28-17-9-5-4-8-16(17)23-19(27)14-6-2-3-7-15(14)21/h2-10H,11H2,1H3,(H,23,27).
What are the key properties of 2-fluoro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide?
2-fluoro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide has a molecular weight of 426.50 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 24793724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).