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

C15H14ClN3O2S — CID 166858123

IUPAC7-chloro-N-[(3-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCc1cccc(C/N=C2\Nc3ccc(Cl)cc3S(=O)(=O)N2)c1
InChIInChI=1S/C15H14ClN3O2S/c1-10-3-2-4-11(7-10)9-17-15-18-13-6-5-12(16)8-14(13)22(20,21)19-15/h2-8H,9H2,1H3,(H2,17,18,19)
InChIKeySASSXVSEMFJJPY-UHFFFAOYSA-N
MW335.82 g/mol
LogP2.91
Rot. Bonds2

About 7-chloro-N-[(3-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

7-chloro-N-[(3-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 166858123) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is 7-chloro-N-[(3-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-chloro-N-[(3-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID166858123
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Name7-chloro-N-[(3-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCc1cccc(C/N=C2\Nc3ccc(Cl)cc3S(=O)(=O)N2)c1
InChIInChI=1S/C15H14ClN3O2S/c1-10-3-2-4-11(7-10)9-17-15-18-13-6-5-12(16)8-14(13)22(20,21)19-15/h2-8H,9H2,1H3,(H2,17,18,19)
InChIKeySASSXVSEMFJJPY-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 7-chloro-N-[(3-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-chloro-N-[(3-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 166858123) is 7-chloro-N-[(3-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-chloro-N-[(3-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-chloro-N-[(3-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is Cc1cccc(C/N=C2\Nc3ccc(Cl)cc3S(=O)(=O)N2)c1.
What is the InChIKey of 7-chloro-N-[(3-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is SASSXVSEMFJJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c1-10-3-2-4-11(7-10)9-17-15-18-13-6-5-12(16)8-14(13)22(20,21)19-15/h2-8H,9H2,1H3,(H2,17,18,19).
What are the key properties of 7-chloro-N-[(3-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-chloro-N-[(3-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 7-chloro-N-[(3-methylphenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 166858123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).