N-[2-[(6,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethyl]acetamide

C13H18N4O3S — CID 136924361

IUPACN-[2-[(6,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethyl]acetamide
SMILESCC(=O)NCC/N=C1\Nc2cc(C)cc(C)c2S(=O)(=O)N1
InChIInChI=1S/C13H18N4O3S/c1-8-6-9(2)12-11(7-8)16-13(17-21(12,19)20)15-5-4-14-10(3)18/h6-7H,4-5H2,1-3H3,(H,14,18)(H2,15,16,17)
InChIKeyRAABKJMNWMFCPZ-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.50
Rot. Bonds3

About N-[2-[(6,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethyl]acetamide

N-[2-[(6,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethyl]acetamide (PubChem CID 136924361) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-[2-[(6,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(6,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethyl]acetamide
PubChem CID136924361
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC NameN-[2-[(6,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethyl]acetamide
SMILESCC(=O)NCC/N=C1\Nc2cc(C)cc(C)c2S(=O)(=O)N1
InChIInChI=1S/C13H18N4O3S/c1-8-6-9(2)12-11(7-8)16-13(17-21(12,19)20)15-5-4-14-10(3)18/h6-7H,4-5H2,1-3H3,(H,14,18)(H2,15,16,17)
InChIKeyRAABKJMNWMFCPZ-UHFFFAOYSA-N
XLogP0.50
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethyl]acetamide?
The IUPAC name of N-[2-[(6,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethyl]acetamide (CID 136924361) is N-[2-[(6,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(6,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethyl]acetamide?
The canonical SMILES for N-[2-[(6,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethyl]acetamide is CC(=O)NCC/N=C1\Nc2cc(C)cc(C)c2S(=O)(=O)N1.
What is the InChIKey of N-[2-[(6,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethyl]acetamide?
The InChIKey is RAABKJMNWMFCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-8-6-9(2)12-11(7-8)16-13(17-21(12,19)20)15-5-4-14-10(3)18/h6-7H,4-5H2,1-3H3,(H,14,18)(H2,15,16,17).
What are the key properties of N-[2-[(6,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethyl]acetamide?
N-[2-[(6,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethyl]acetamide has a molecular weight of 310.38 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethyl]acetamide is sourced from PubChem (CID 136924361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).