2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

C16H20N2O3S3 — CID 8004951

IUPAC2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CSC1=Nc2ccccc2CS1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O3S3/c1-2-18(13-7-8-24(20,21)11-13)15(19)10-23-16-17-14-6-4-3-5-12(14)9-22-16/h3-6,13H,2,7-11H2,1H3/t13-/m1/s1
InChIKeyPCWXTRRKVSFFBA-CYBMUJFWSA-N
MW384.55 g/mol
LogP2.69
Rot. Bonds4

About 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (PubChem CID 8004951) has the molecular formula C16H20N2O3S3 and a molecular weight of 384.55 g/mol. Its IUPAC name is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
PubChem CID8004951
Molecular FormulaC16H20N2O3S3
Molecular Weight384.55 g/mol
Exact Mass384.06
IUPAC Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CSC1=Nc2ccccc2CS1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20N2O3S3/c1-2-18(13-7-8-24(20,21)11-13)15(19)10-23-16-17-14-6-4-3-5-12(14)9-22-16/h3-6,13H,2,7-11H2,1H3/t13-/m1/s1
InChIKeyPCWXTRRKVSFFBA-CYBMUJFWSA-N
XLogP2.69
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide with MolForge

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Related Compounds

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7633920
2-(2-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78760290
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2452888
2-(4-aminophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 43299072
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6601522
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methylindol-3-yl)sulfanylacetamide
CID 97133847
2-(3,4-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78765552
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 43301728
N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-ethylacetamide
CID 3647045
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-phenylsulfanylpropanamide
CID 94814769
N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenyl)sulfanyl-N-propylacetamide
CID 78789039
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9379466

Frequently Asked Questions

What is the IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (CID 8004951) is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.
What is the SMILES notation for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The canonical SMILES for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is CCN(C(=O)CSC1=Nc2ccccc2CS1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The InChIKey is PCWXTRRKVSFFBA-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N2O3S3/c1-2-18(13-7-8-24(20,21)11-13)15(19)10-23-16-17-14-6-4-3-5-12(14)9-22-16/h3-6,13H,2,7-11H2,1H3/t13-/m1/s1.
What are the key properties of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide has a molecular weight of 384.55 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is sourced from PubChem (CID 8004951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).