2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide

C21H20N2O4S2 — CID 28591663

IUPAC2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
SMILESO=C(CN1c2ccccc2-c2ccccc2S1(=O)=O)NCCSCc1ccco1
InChIInChI=1S/C21H20N2O4S2/c24-21(22-11-13-28-15-16-6-5-12-27-16)14-23-19-9-3-1-7-17(19)18-8-2-4-10-20(18)29(23,25)26/h1-10,12H,11,13-15H2,(H,22,24)
InChIKeyQXPQXRGWIWZIRE-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.50
Rot. Bonds7

About 2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide

2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide (PubChem CID 28591663) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
PubChem CID28591663
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC Name2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
SMILESO=C(CN1c2ccccc2-c2ccccc2S1(=O)=O)NCCSCc1ccco1
InChIInChI=1S/C21H20N2O4S2/c24-21(22-11-13-28-15-16-6-5-12-27-16)14-23-19-9-3-1-7-17(19)18-8-2-4-10-20(18)29(23,25)26/h1-10,12H,11,13-15H2,(H,22,24)
InChIKeyQXPQXRGWIWZIRE-UHFFFAOYSA-N
XLogP3.50
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 28591800
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(9-methyl-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591749
N-butyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591877
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 18162076
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-naphthalen-1-ylacetamide
CID 18113744
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 92642741
2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 28591723
5-(2-chlorophenyl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 46097174
N-cycloheptyl-2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 28591837
1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
CID 74225838
1-ethyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 8769278
1-(2-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
CID 17409766

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide (CID 28591663) is 2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide is O=C(CN1c2ccccc2-c2ccccc2S1(=O)=O)NCCSCc1ccco1.
What is the InChIKey of 2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
The InChIKey is QXPQXRGWIWZIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c24-21(22-11-13-28-15-16-6-5-12-27-16)14-23-19-9-3-1-7-17(19)18-8-2-4-10-20(18)29(23,25)26/h1-10,12H,11,13-15H2,(H,22,24).
What are the key properties of 2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide has a molecular weight of 428.54 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 28591663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).