6-chloro-N-[(2-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C15H14ClN3O2S — CID 166858008

IUPAC6-chloro-N-[(2-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCc1ccccc1C/N=C1\Nc2cc(Cl)ccc2S(=O)(=O)N1
InChIInChI=1S/C15H14ClN3O2S/c1-10-4-2-3-5-11(10)9-17-15-18-13-8-12(16)6-7-14(13)22(20,21)19-15/h2-8H,9H2,1H3,(H2,17,18,19)
InChIKeyIPIIYKXZTPUVIT-UHFFFAOYSA-N
MW335.82 g/mol
LogP2.91
Rot. Bonds2

About 6-chloro-N-[(2-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

6-chloro-N-[(2-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 166858008) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is 6-chloro-N-[(2-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name6-chloro-N-[(2-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID166858008
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Name6-chloro-N-[(2-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCc1ccccc1C/N=C1\Nc2cc(Cl)ccc2S(=O)(=O)N1
InChIInChI=1S/C15H14ClN3O2S/c1-10-4-2-3-5-11(10)9-17-15-18-13-8-12(16)6-7-14(13)22(20,21)19-15/h2-8H,9H2,1H3,(H2,17,18,19)
InChIKeyIPIIYKXZTPUVIT-UHFFFAOYSA-N
XLogP2.91
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 6-chloro-N-[(2-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 166858008) is 6-chloro-N-[(2-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 6-chloro-N-[(2-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 6-chloro-N-[(2-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is Cc1ccccc1C/N=C1\Nc2cc(Cl)ccc2S(=O)(=O)N1.
What is the InChIKey of 6-chloro-N-[(2-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is IPIIYKXZTPUVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c1-10-4-2-3-5-11(10)9-17-15-18-13-8-12(16)6-7-14(13)22(20,21)19-15/h2-8H,9H2,1H3,(H2,17,18,19).
What are the key properties of 6-chloro-N-[(2-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
6-chloro-N-[(2-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 335.82 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 166858008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).