methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate

C17H15N3O5S2 — CID 18580017

IUPACmethyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2)cc1
InChIInChI=1S/C17H15N3O5S2/c1-25-16(22)11-6-8-12(9-7-11)18-15(21)10-26-17-19-13-4-2-3-5-14(13)27(23,24)20-17/h2-9H,10H2,1H3,(H,18,21)(H,19,20)
InChIKeyIRVOOLNXRQKXCU-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.32
Rot. Bonds4

About methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 18580017) has the molecular formula C17H15N3O5S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID18580017
Molecular FormulaC17H15N3O5S2
Molecular Weight405.46 g/mol
Exact Mass405.05
IUPAC Namemethyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2)cc1
InChIInChI=1S/C17H15N3O5S2/c1-25-16(22)11-6-8-12(9-7-11)18-15(21)10-26-17-19-13-4-2-3-5-14(13)27(23,24)20-17/h2-9H,10H2,1H3,(H,18,21)(H,19,20)
InChIKeyIRVOOLNXRQKXCU-UHFFFAOYSA-N
XLogP2.32
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(3,4-dichlorophenyl)-2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 18579973
N-(4-acetamidophenyl)-2-[(7-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 18580022
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 18579967
N-(3,5-dimethylphenyl)-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 7386859
methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 23854147
methyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate
CID 705274
methyl 4-[[2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 7415942
ethyl 4-[[2-[(4-benzyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 22589335
N-(4-acetylphenyl)-2-(1H-perimidin-2-ylsulfanyl)acetamide
CID 7681164
methyl 4-[(2-sulfanylacetyl)amino]benzoate
CID 59707367
methyl 4-[[2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 6404280

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate (CID 18580017) is methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2)cc1.
What is the InChIKey of methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is IRVOOLNXRQKXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S2/c1-25-16(22)11-6-8-12(9-7-11)18-15(21)10-26-17-19-13-4-2-3-5-14(13)27(23,24)20-17/h2-9H,10H2,1H3,(H,18,21)(H,19,20).
What are the key properties of methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 405.46 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 18580017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).