ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate

C25H23N3O5S2 — CID 22589335

IUPACethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)cc1
InChIInChI=1S/C25H23N3O5S2/c1-2-33-24(30)19-12-14-20(15-13-19)26-23(29)17-34-25-27-35(31,32)22-11-7-6-10-21(22)28(25)16-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3,(H,26,29)
InChIKeyRUMHGCFDGAQZGU-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.30
Rot. Bonds7

About ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 22589335) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID22589335
Molecular FormulaC25H23N3O5S2
Molecular Weight509.61 g/mol
Exact Mass509.11
IUPAC Nameethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)cc1
InChIInChI=1S/C25H23N3O5S2/c1-2-33-24(30)19-12-14-20(15-13-19)26-23(29)17-34-25-27-35(31,32)22-11-7-6-10-21(22)28(25)16-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3,(H,26,29)
InChIKeyRUMHGCFDGAQZGU-UHFFFAOYSA-N
XLogP4.30
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-phenylacetamide
CID 22589263
N-(4-chlorophenyl)-2-[(4-ethyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 22589413
2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 40814476
ethyl 2-[[2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 16956394
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
2-[(4-butyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 22589091
ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 22576254
ethyl 4-[[2-(6-benzyl-8-chloro-5,5-dioxopyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanylacetyl]amino]benzoate
CID 46336246
ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate
CID 5011495
ethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 1114546
ethyl 4-[[2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23877779
ethyl 4-[[2-[6-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 53073910

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate (CID 22589335) is ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is RUMHGCFDGAQZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S2/c1-2-33-24(30)19-12-14-20(15-13-19)26-23(29)17-34-25-27-35(31,32)22-11-7-6-10-21(22)28(25)16-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3,(H,26,29).
What are the key properties of ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 509.61 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 22589335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).