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

C14H11ClN4O3S — CID 18891499

IUPAC2-chloro-N-[2-(methoxymethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide
SMILESCOCc1nn2c(=O)c(NC(=O)c3ccccc3Cl)cnc2s1
InChIInChI=1S/C14H11ClN4O3S/c1-22-7-11-18-19-13(21)10(6-16-14(19)23-11)17-12(20)8-4-2-3-5-9(8)15/h2-6H,7H2,1H3,(H,17,20)
InChIKeySJRGQQKJHMJVDE-UHFFFAOYSA-N
MW350.79 g/mol
LogP2.20
Rot. Bonds4

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

2-chloro-N-[2-(methoxymethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide (PubChem CID 18891499) has the molecular formula C14H11ClN4O3S and a molecular weight of 350.79 g/mol. Its IUPAC name is 2-chloro-N-[2-(methoxymethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(methoxymethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide
PubChem CID18891499
Molecular FormulaC14H11ClN4O3S
Molecular Weight350.79 g/mol
Exact Mass350.02
IUPAC Name2-chloro-N-[2-(methoxymethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide
SMILESCOCc1nn2c(=O)c(NC(=O)c3ccccc3Cl)cnc2s1
InChIInChI=1S/C14H11ClN4O3S/c1-22-7-11-18-19-13(21)10(6-16-14(19)23-11)17-12(20)8-4-2-3-5-9(8)15/h2-6H,7H2,1H3,(H,17,20)
InChIKeySJRGQQKJHMJVDE-UHFFFAOYSA-N
XLogP2.20
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.79
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
2-chloro-N-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 2380034
4-fluoro-N-(2-methyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 2239640
[5-oxo-2-(propan-2-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl 2-[(2-chlorophenyl)formamido]acetate
CID 16026683
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
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
2-chloro-6-fluoro-N-(2,3,7-trimethyl-5-oxo-5H-thiazolo[3,2-a]pyrimidin-6-yl)benzamide
CID 44017060
4-fluoro-N-[2-(methoxymethyl)-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide
CID 16763203
2-chloro-N-{7-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}benzamide
CID 16933436

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(methoxymethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide?
The IUPAC name of 2-chloro-N-[2-(methoxymethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide (CID 18891499) is 2-chloro-N-[2-(methoxymethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(methoxymethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide?
The canonical SMILES for 2-chloro-N-[2-(methoxymethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide is COCc1nn2c(=O)c(NC(=O)c3ccccc3Cl)cnc2s1.
What is the InChIKey of 2-chloro-N-[2-(methoxymethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide?
The InChIKey is SJRGQQKJHMJVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O3S/c1-22-7-11-18-19-13(21)10(6-16-14(19)23-11)17-12(20)8-4-2-3-5-9(8)15/h2-6H,7H2,1H3,(H,17,20).
What are the key properties of 2-chloro-N-[2-(methoxymethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide?
2-chloro-N-[2-(methoxymethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide has a molecular weight of 350.79 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(methoxymethyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 18891499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).