2-[2-(dimethylamino)-4-pyridinyl]-4H-1,2,4-benzothiadiazin-3-one

C14H14N4OS — CID 90022153

IUPAC2-[2-(dimethylamino)-4-pyridinyl]-4H-1,2,4-benzothiadiazin-3-one
SMILESCN(C)c1cc(N2Sc3ccccc3NC2=O)ccn1
InChIInChI=1S/C14H14N4OS/c1-17(2)13-9-10(7-8-15-13)18-14(19)16-11-5-3-4-6-12(11)20-18/h3-9H,1-2H3,(H,16,19)
InChIKeyKZMRRKLZAKLDAE-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.21
Rot. Bonds2

About 2-[2-(dimethylamino)-4-pyridinyl]-4H-1,2,4-benzothiadiazin-3-one

2-[2-(dimethylamino)-4-pyridinyl]-4H-1,2,4-benzothiadiazin-3-one (PubChem CID 90022153) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-4-pyridinyl]-4H-1,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)-4-pyridinyl]-4H-1,2,4-benzothiadiazin-3-one
PubChem CID90022153
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name2-[2-(dimethylamino)-4-pyridinyl]-4H-1,2,4-benzothiadiazin-3-one
SMILESCN(C)c1cc(N2Sc3ccccc3NC2=O)ccn1
InChIInChI=1S/C14H14N4OS/c1-17(2)13-9-10(7-8-15-13)18-14(19)16-11-5-3-4-6-12(11)20-18/h3-9H,1-2H3,(H,16,19)
InChIKeyKZMRRKLZAKLDAE-UHFFFAOYSA-N
XLogP3.21
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 14670
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CID 67496
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CID 3243427
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CID 44573333
CID 44573333
CID 650726
CID 650726
CID 3630245
CID 3630245
CID 10730127
CID 10730127
CID 49883
CID 49883
CID 3048174
CID 3048174
CID 3048176
CID 3048176
CID 3048181
CID 3048181

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-4-pyridinyl]-4H-1,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-[2-(dimethylamino)-4-pyridinyl]-4H-1,2,4-benzothiadiazin-3-one (CID 90022153) is 2-[2-(dimethylamino)-4-pyridinyl]-4H-1,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-[2-(dimethylamino)-4-pyridinyl]-4H-1,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-[2-(dimethylamino)-4-pyridinyl]-4H-1,2,4-benzothiadiazin-3-one is CN(C)c1cc(N2Sc3ccccc3NC2=O)ccn1.
What is the InChIKey of 2-[2-(dimethylamino)-4-pyridinyl]-4H-1,2,4-benzothiadiazin-3-one?
The InChIKey is KZMRRKLZAKLDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-17(2)13-9-10(7-8-15-13)18-14(19)16-11-5-3-4-6-12(11)20-18/h3-9H,1-2H3,(H,16,19).
What are the key properties of 2-[2-(dimethylamino)-4-pyridinyl]-4H-1,2,4-benzothiadiazin-3-one?
2-[2-(dimethylamino)-4-pyridinyl]-4H-1,2,4-benzothiadiazin-3-one has a molecular weight of 286.36 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-4-pyridinyl]-4H-1,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 90022153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).