[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate

C13H14N4OS3 — CID 30688622

IUPAC[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)Nc1cccc2nsnc12
InChIInChI=1S/C13H14N4OS3/c18-11(8-20-13(19)17-6-1-2-7-17)14-9-4-3-5-10-12(9)16-21-15-10/h3-5H,1-2,6-8H2,(H,14,18)
InChIKeyLJYIOMDZBLCXMY-UHFFFAOYSA-N
MW338.48 g/mol
LogP2.74
Rot. Bonds3

About [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 30688622) has the molecular formula C13H14N4OS3 and a molecular weight of 338.48 g/mol. Its IUPAC name is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID30688622
Molecular FormulaC13H14N4OS3
Molecular Weight338.48 g/mol
Exact Mass338.03
IUPAC Name[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)Nc1cccc2nsnc12
InChIInChI=1S/C13H14N4OS3/c18-11(8-20-13(19)17-6-1-2-7-17)14-9-4-3-5-10-12(9)16-21-15-10/h3-5H,1-2,6-8H2,(H,14,18)
InChIKeyLJYIOMDZBLCXMY-UHFFFAOYSA-N
XLogP2.74
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate
CID 9457796
2-amino-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 110470032
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] pyrrolidine-1-carbodithioate
CID 7607354
N-(2,1,3-benzothiadiazol-4-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 7484468
2-(2-aminopropylsulfanyl)-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 66219437
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 42949652
N-(2,1,3-benzothiadiazol-4-yl)-2-(3-hydroxyazetidin-1-yl)acetamide
CID 63282246
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]acetamide
CID 17149004
2-(3-aminoazetidin-1-yl)-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 65249909
2-(3-amino-2-methylpropyl)sulfanyl-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 66227687
2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 46809920
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 55320868

Frequently Asked Questions

What is the IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 30688622) is [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)Nc1cccc2nsnc12.
What is the InChIKey of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is LJYIOMDZBLCXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS3/c18-11(8-20-13(19)17-6-1-2-7-17)14-9-4-3-5-10-12(9)16-21-15-10/h3-5H,1-2,6-8H2,(H,14,18).
What are the key properties of [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 338.48 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 30688622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).