2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C14H14N4O3S — CID 90054860

IUPAC2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCN(C)c1cc(N2C(=O)Nc3ccccc3S2(=O)=O)ccn1
InChIInChI=1S/C14H14N4O3S/c1-17(2)13-9-10(7-8-15-13)18-14(19)16-11-5-3-4-6-12(11)22(18,20)21/h3-9H,1-2H3,(H,16,19)
InChIKeyDDKFZTBVBFRRTI-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.89
Rot. Bonds2

About 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 90054860) has the molecular formula C14H14N4O3S and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID90054860
Molecular FormulaC14H14N4O3S
Molecular Weight318.36 g/mol
Exact Mass318.08
IUPAC Name2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESCN(C)c1cc(N2C(=O)Nc3ccccc3S2(=O)=O)ccn1
InChIInChI=1S/C14H14N4O3S/c1-17(2)13-9-10(7-8-15-13)18-14(19)16-11-5-3-4-6-12(11)22(18,20)21/h3-9H,1-2H3,(H,16,19)
InChIKeyDDKFZTBVBFRRTI-UHFFFAOYSA-N
XLogP1.89
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 90054860) is 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is CN(C)c1cc(N2C(=O)Nc3ccccc3S2(=O)=O)ccn1.
What is the InChIKey of 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is DDKFZTBVBFRRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3S/c1-17(2)13-9-10(7-8-15-13)18-14(19)16-11-5-3-4-6-12(11)22(18,20)21/h3-9H,1-2H3,(H,16,19).
What are the key properties of 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 318.36 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 90054860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).