2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide

C14H15N3OS2 — CID 7633557

IUPAC2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CSC1=Nc2ccccc2CS1
InChIInChI=1S/C14H15N3OS2/c1-17(8-4-7-15)13(18)10-20-14-16-12-6-3-2-5-11(12)9-19-14/h2-3,5-6H,4,8-10H2,1H3
InChIKeyUYZPYYJMGHKVQN-UHFFFAOYSA-N
MW305.43 g/mol
LogP3.03
Rot. Bonds4

About 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide (PubChem CID 7633557) has the molecular formula C14H15N3OS2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide
PubChem CID7633557
Molecular FormulaC14H15N3OS2
Molecular Weight305.43 g/mol
Exact Mass305.07
IUPAC Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CSC1=Nc2ccccc2CS1
InChIInChI=1S/C14H15N3OS2/c1-17(8-4-7-15)13(18)10-20-14-16-12-6-3-2-5-11(12)9-19-14/h2-3,5-6H,4,8-10H2,1H3
InChIKeyUYZPYYJMGHKVQN-UHFFFAOYSA-N
XLogP3.03
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile
CID 7634007
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide
CID 7756834
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone
CID 7633504
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(cyclopropylmethyl)acetamide
CID 47145612
N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 7625453
N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide
CID 43213482
dimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate
CID 46626843
N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 43385212
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone
CID 26550364
4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile
CID 46626805
2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
CID 7875859
N-(2-cyanoethyl)-N-methyl-2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetamide
CID 34246658

Frequently Asked Questions

What is the IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide?
The IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide (CID 7633557) is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide.
What is the SMILES notation for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide?
The canonical SMILES for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide is CN(CCC#N)C(=O)CSC1=Nc2ccccc2CS1.
What is the InChIKey of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide?
The InChIKey is UYZPYYJMGHKVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS2/c1-17(8-4-7-15)13(18)10-20-14-16-12-6-3-2-5-11(12)9-19-14/h2-3,5-6H,4,8-10H2,1H3.
What are the key properties of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide?
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide has a molecular weight of 305.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide is sourced from PubChem (CID 7633557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).