1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-diazinan-2-one

C10H9ClN4OS — CID 115371194

IUPAC1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1c(Cl)ccc2nsnc12
InChIInChI=1S/C10H9ClN4OS/c11-6-2-3-7-8(14-17-13-7)9(6)15-5-1-4-12-10(15)16/h2-3H,1,4-5H2,(H,12,16)
InChIKeyABVMFSAJLPHDOJ-UHFFFAOYSA-N
MW268.73 g/mol
LogP2.26
Rot. Bonds1

About 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-diazinan-2-one

1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-diazinan-2-one (PubChem CID 115371194) has the molecular formula C10H9ClN4OS and a molecular weight of 268.73 g/mol. Its IUPAC name is 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-diazinan-2-one
PubChem CID115371194
Molecular FormulaC10H9ClN4OS
Molecular Weight268.73 g/mol
Exact Mass268.02
IUPAC Name1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1c(Cl)ccc2nsnc12
InChIInChI=1S/C10H9ClN4OS/c11-6-2-3-7-8(14-17-13-7)9(6)15-5-1-4-12-10(15)16/h2-3H,1,4-5H2,(H,12,16)
InChIKeyABVMFSAJLPHDOJ-UHFFFAOYSA-N
XLogP2.26
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-diazinan-2-one?
The IUPAC name of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-diazinan-2-one (CID 115371194) is 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-diazinan-2-one?
The canonical SMILES for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-diazinan-2-one is O=C1NCCCN1c1c(Cl)ccc2nsnc12.
What is the InChIKey of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-diazinan-2-one?
The InChIKey is ABVMFSAJLPHDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4OS/c11-6-2-3-7-8(14-17-13-7)9(6)15-5-1-4-12-10(15)16/h2-3H,1,4-5H2,(H,12,16).
What are the key properties of 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-diazinan-2-one?
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-diazinan-2-one has a molecular weight of 268.73 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1,3-diazinan-2-one is sourced from PubChem (CID 115371194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).