6-chloro-1,1-dioxo-N-(1-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine

C14H13ClN4O2S — CID 135845260

IUPAC6-chloro-1,1-dioxo-N-(1-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(/N=C1\Nc2cc(Cl)ccc2S(=O)(=O)N1)c1ccccn1
InChIInChI=1S/C14H13ClN4O2S/c1-9(11-4-2-3-7-16-11)17-14-18-12-8-10(15)5-6-13(12)22(20,21)19-14/h2-9H,1H3,(H2,17,18,19)
InChIKeyWDFIDXTWFKEWAH-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.56
Rot. Bonds2

About 6-chloro-1,1-dioxo-N-(1-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine

6-chloro-1,1-dioxo-N-(1-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 135845260) has the molecular formula C14H13ClN4O2S and a molecular weight of 336.80 g/mol. Its IUPAC name is 6-chloro-1,1-dioxo-N-(1-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name6-chloro-1,1-dioxo-N-(1-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID135845260
Molecular FormulaC14H13ClN4O2S
Molecular Weight336.80 g/mol
Exact Mass336.04
IUPAC Name6-chloro-1,1-dioxo-N-(1-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCC(/N=C1\Nc2cc(Cl)ccc2S(=O)(=O)N1)c1ccccn1
InChIInChI=1S/C14H13ClN4O2S/c1-9(11-4-2-3-7-16-11)17-14-18-12-8-10(15)5-6-13(12)22(20,21)19-14/h2-9H,1H3,(H2,17,18,19)
InChIKeyWDFIDXTWFKEWAH-UHFFFAOYSA-N
XLogP2.56
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-1,1-dioxo-N-(pyridin-2-ylmethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 135404744
1,1-dioxo-N-(1-phenylethyl)-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-imine
CID 135506104
2-(1-isocyanatoethyl)pyridine
CID 21454518
(5S)-5-methyl-5-propan-2-yl-2-[(1R)-1-pyridin-2-ylethyl]imino-1,3-thiazolidin-4-one
CID 135999759
N-(3,3-dimethylbutan-2-yl)-1,1-dioxo-4H-pyrido[4,3-e][1,2,4]thiadiazin-3-imine
CID 135400946
phenyl(1-pyridin-2-ylethyl)diazene
CID 91409082
4-chloro-1-N,1-N-dimethyl-2-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine
CID 43741094
7-fluoro-1,1-dioxo-N-propan-2-yl-3-propan-2-ylimino-4H-1λ6,2,4-benzothiadiazin-6-amine
CID 135412921
4-chloro-N-(1-pyridin-2-ylethyl)aniline
CID 43194293
2-[(2R)-3-methylbutan-2-yl]pyridine
CID 26793118
4-chloro-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine
CID 43524369
2-[amino(pyridin-2-yl)methyl]-4-chlorophenol
CID 22299694

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,1-dioxo-N-(1-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 6-chloro-1,1-dioxo-N-(1-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 135845260) is 6-chloro-1,1-dioxo-N-(1-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 6-chloro-1,1-dioxo-N-(1-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 6-chloro-1,1-dioxo-N-(1-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is CC(/N=C1\Nc2cc(Cl)ccc2S(=O)(=O)N1)c1ccccn1.
What is the InChIKey of 6-chloro-1,1-dioxo-N-(1-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is WDFIDXTWFKEWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S/c1-9(11-4-2-3-7-16-11)17-14-18-12-8-10(15)5-6-13(12)22(20,21)19-14/h2-9H,1H3,(H2,17,18,19).
What are the key properties of 6-chloro-1,1-dioxo-N-(1-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
6-chloro-1,1-dioxo-N-(1-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 336.80 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,1-dioxo-N-(1-pyridin-2-ylethyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 135845260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).