4-benzyl-2-(1H-imidazol-5-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C18H16N4O3S — CID 146971301

IUPAC4-benzyl-2-(1H-imidazol-5-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2ccccc2)c2ccccc2S(=O)(=O)N1Cc1cnc[nH]1
InChIInChI=1S/C18H16N4O3S/c23-18-21(11-14-6-2-1-3-7-14)16-8-4-5-9-17(16)26(24,25)22(18)12-15-10-19-13-20-15/h1-10,13H,11-12H2,(H,19,20)
InChIKeyAMLZSOWPKVTZOD-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.74
Rot. Bonds4

About 4-benzyl-2-(1H-imidazol-5-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-benzyl-2-(1H-imidazol-5-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 146971301) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 4-benzyl-2-(1H-imidazol-5-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-benzyl-2-(1H-imidazol-5-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID146971301
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name4-benzyl-2-(1H-imidazol-5-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2ccccc2)c2ccccc2S(=O)(=O)N1Cc1cnc[nH]1
InChIInChI=1S/C18H16N4O3S/c23-18-21(11-14-6-2-1-3-7-14)16-8-4-5-9-17(16)26(24,25)22(18)12-15-10-19-13-20-15/h1-10,13H,11-12H2,(H,19,20)
InChIKeyAMLZSOWPKVTZOD-UHFFFAOYSA-N
XLogP2.74
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-2-(1H-imidazol-5-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one with MolForge

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Related Compounds

2-benzyl-4-[(4-tert-butylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46507449
methyl 2-(2-benzyl-1,1,3-trioxo-1λ6,2,4-benzothiadiazin-4-yl)acetate
CID 95921840
4-(cyclopentylmethyl)-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 155941476
4-benzyl-2-(3-methoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 7246399
6-benzylbenzo[c][1,2]benzothiazine 5,5-dioxide
CID 86120283
4-benzyl-2-(3-methylsulfanylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22589323
4-benzyl-6,8-dichloro-1,1-dioxo-2-(pyridin-4-ylmethyl)-1λ6,2,4-benzothiadiazin-3-one
CID 68662792
2-(4-ethylphenyl)-4-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 7470827
5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-4,7,8,9-tetrahydro-3H-cyclopenta[h][1,2,5]benzothiadiazepine 1,1-dioxide
CID 21360593
2-benzyl-4-[(4-tert-butylphenyl)methyl]-7-methyl-1,1-dioxopyrazolo[4,5-e][1,2,4]thiadiazin-3-one
CID 24850622
4-benzyl-3-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56874620
4-[(3-chlorophenyl)methyl]-2-(2,6-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 16956426

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(1H-imidazol-5-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-benzyl-2-(1H-imidazol-5-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 146971301) is 4-benzyl-2-(1H-imidazol-5-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-benzyl-2-(1H-imidazol-5-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-benzyl-2-(1H-imidazol-5-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is O=C1N(Cc2ccccc2)c2ccccc2S(=O)(=O)N1Cc1cnc[nH]1.
What is the InChIKey of 4-benzyl-2-(1H-imidazol-5-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is AMLZSOWPKVTZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c23-18-21(11-14-6-2-1-3-7-14)16-8-4-5-9-17(16)26(24,25)22(18)12-15-10-19-13-20-15/h1-10,13H,11-12H2,(H,19,20).
What are the key properties of 4-benzyl-2-(1H-imidazol-5-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-benzyl-2-(1H-imidazol-5-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 368.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(1H-imidazol-5-ylmethyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 146971301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).