2-[5-(methylideneamino)hexa-2,4-dien-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C14H15N3O3S — CID 123924318

IUPAC2-[5-(methylideneamino)hexa-2,4-dien-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESC=NC(C)=CC=C(C)N1C(=O)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C14H15N3O3S/c1-10(15-3)8-9-11(2)17-14(18)16-12-6-4-5-7-13(12)21(17,19)20/h4-9H,3H2,1-2H3,(H,16,18)
InChIKeyAUUAPGGVMNYTIJ-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.73
Rot. Bonds3

About 2-[5-(methylideneamino)hexa-2,4-dien-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

2-[5-(methylideneamino)hexa-2,4-dien-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 123924318) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[5-(methylideneamino)hexa-2,4-dien-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-[5-(methylideneamino)hexa-2,4-dien-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID123924318
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[5-(methylideneamino)hexa-2,4-dien-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESC=NC(C)=CC=C(C)N1C(=O)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C14H15N3O3S/c1-10(15-3)8-9-11(2)17-14(18)16-12-6-4-5-7-13(12)21(17,19)20/h4-9H,3H2,1-2H3,(H,16,18)
InChIKeyAUUAPGGVMNYTIJ-UHFFFAOYSA-N
XLogP2.73
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane
CID 123564256
1,1-dioxo-2-propyl-4H-1λ6,2,4-benzothiadiazin-3-one
CID 82084502
2-(4-acetylphenyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 7245959
2-(2,3-dimethylphenyl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-one
CID 7245956
2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 119052693
2-[(E)-4-(3-methoxyphenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 166226815
2-(1-ethylpyrazol-4-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 90054677
2-[2-(dimethylamino)-4-pyridinyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 90054860
2-[(E)-4-(4-bromophenyl)but-3-enyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 166226825
(3aS)-10,10-dioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepin-4-one
CID 59684194
N-phenyl-N-[4-[(1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 166226115
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 167989914

Frequently Asked Questions

What is the IUPAC name of 2-[5-(methylideneamino)hexa-2,4-dien-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-[5-(methylideneamino)hexa-2,4-dien-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 123924318) is 2-[5-(methylideneamino)hexa-2,4-dien-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-[5-(methylideneamino)hexa-2,4-dien-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-[5-(methylideneamino)hexa-2,4-dien-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is C=NC(C)=CC=C(C)N1C(=O)Nc2ccccc2S1(=O)=O.
What is the InChIKey of 2-[5-(methylideneamino)hexa-2,4-dien-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is AUUAPGGVMNYTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-10(15-3)8-9-11(2)17-14(18)16-12-6-4-5-7-13(12)21(17,19)20/h4-9H,3H2,1-2H3,(H,16,18).
What are the key properties of 2-[5-(methylideneamino)hexa-2,4-dien-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-[5-(methylideneamino)hexa-2,4-dien-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 305.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methylideneamino)hexa-2,4-dien-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 123924318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).