4-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide

C13H9ClN4O2S — CID 3971209

IUPAC4-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
SMILESCc1nn2c(=O)c(NC(=O)c3ccc(Cl)cc3)cnc2s1
InChIInChI=1S/C13H9ClN4O2S/c1-7-17-18-12(20)10(6-15-13(18)21-7)16-11(19)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,16,19)
InChIKeyCDYNJYJDFHBRGN-UHFFFAOYSA-N
MW320.76 g/mol
LogP2.37
Rot. Bonds2

About 4-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide

4-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide (PubChem CID 3971209) has the molecular formula C13H9ClN4O2S and a molecular weight of 320.76 g/mol. Its IUPAC name is 4-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
PubChem CID3971209
Molecular FormulaC13H9ClN4O2S
Molecular Weight320.76 g/mol
Exact Mass320.01
IUPAC Name4-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
SMILESCc1nn2c(=O)c(NC(=O)c3ccc(Cl)cc3)cnc2s1
InChIInChI=1S/C13H9ClN4O2S/c1-7-17-18-12(20)10(6-15-13(18)21-7)16-11(19)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,16,19)
InChIKeyCDYNJYJDFHBRGN-UHFFFAOYSA-N
XLogP2.37
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 2380034
2,4-dichloro-N-(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 2380036
4-fluoro-N-(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 2239640
4-methyl-N-(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 2233157
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
2-chloro-N-[2-(methoxymethyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide
CID 18891499
N-(2-butyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-2-methylbenzamide
CID 18891515
N-(2-butyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)-4-methylbenzamide
CID 18891519
2-Chloro-N-{2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-6-YL}benzamide
CID 18891549
4-fluoro-N-[2-(methoxymethyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide
CID 16763203
N-[2-(butan-2-yl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]-4-fluorobenzamide
CID 16763205

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide?
The IUPAC name of 4-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide (CID 3971209) is 4-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide.
What is the SMILES notation for 4-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide?
The canonical SMILES for 4-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide is Cc1nn2c(=O)c(NC(=O)c3ccc(Cl)cc3)cnc2s1.
What is the InChIKey of 4-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide?
The InChIKey is CDYNJYJDFHBRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2S/c1-7-17-18-12(20)10(6-15-13(18)21-7)16-11(19)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,16,19).
What are the key properties of 4-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide?
4-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide has a molecular weight of 320.76 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide is sourced from PubChem (CID 3971209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).