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

C13H9ClN4O2S — CID 18891549

IUPAC2-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
SMILESCc1nn2c(=O)c(NC(=O)c3ccccc3Cl)cnc2s1
InChIInChI=1S/C13H9ClN4O2S/c1-7-17-18-12(20)10(6-15-13(18)21-7)16-11(19)8-4-2-3-5-9(8)14/h2-6H,1H3,(H,16,19)
InChIKeyKDAHKSDBKLQGPG-UHFFFAOYSA-N
MW320.76 g/mol
LogP2.37
Rot. Bonds2

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

2-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide (PubChem CID 18891549) has the molecular formula C13H9ClN4O2S and a molecular weight of 320.76 g/mol. Its IUPAC name is 2-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
PubChem CID18891549
Molecular FormulaC13H9ClN4O2S
Molecular Weight320.76 g/mol
Exact Mass320.01
IUPAC Name2-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide
SMILESCc1nn2c(=O)c(NC(=O)c3ccccc3Cl)cnc2s1
InChIInChI=1S/C13H9ClN4O2S/c1-7-17-18-12(20)10(6-15-13(18)21-7)16-11(19)8-4-2-3-5-9(8)14/h2-6H,1H3,(H,16,19)
InChIKeyKDAHKSDBKLQGPG-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide?
The IUPAC name of 2-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide (CID 18891549) is 2-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide?
The canonical SMILES for 2-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide is Cc1nn2c(=O)c(NC(=O)c3ccccc3Cl)cnc2s1.
What is the InChIKey of 2-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide?
The InChIKey is KDAHKSDBKLQGPG-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)8-4-2-3-5-9(8)14/h2-6H,1H3,(H,16,19).
What are the key properties of 2-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide?
2-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 2-chloro-N-(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-yl)benzamide is sourced from PubChem (CID 18891549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).