[2-oxo-2-[(4-oxo-1,3-benzothiazin-2-yl)amino]ethyl] 4-methylpiperazine-1-carbodithioate

C16H18N4O2S3 — CID 2068424

IUPAC[2-oxo-2-[(4-oxo-1,3-benzothiazin-2-yl)amino]ethyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCC(=O)Nc2nc(=O)c3ccccc3s2)CC1
InChIInChI=1S/C16H18N4O2S3/c1-19-6-8-20(9-7-19)16(23)24-10-13(21)17-15-18-14(22)11-4-2-3-5-12(11)25-15/h2-5H,6-10H2,1H3,(H,17,18,21,22)
InChIKeyBFTBCCDVFDSIOA-UHFFFAOYSA-N
MW394.55 g/mol
LogP1.86
Rot. Bonds3

About [2-oxo-2-[(4-oxo-1,3-benzothiazin-2-yl)amino]ethyl] 4-methylpiperazine-1-carbodithioate

[2-oxo-2-[(4-oxo-1,3-benzothiazin-2-yl)amino]ethyl] 4-methylpiperazine-1-carbodithioate (PubChem CID 2068424) has the molecular formula C16H18N4O2S3 and a molecular weight of 394.55 g/mol. Its IUPAC name is [2-oxo-2-[(4-oxo-1,3-benzothiazin-2-yl)amino]ethyl] 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-[(4-oxo-1,3-benzothiazin-2-yl)amino]ethyl] 4-methylpiperazine-1-carbodithioate
PubChem CID2068424
Molecular FormulaC16H18N4O2S3
Molecular Weight394.55 g/mol
Exact Mass394.06
IUPAC Name[2-oxo-2-[(4-oxo-1,3-benzothiazin-2-yl)amino]ethyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCC(=O)Nc2nc(=O)c3ccccc3s2)CC1
InChIInChI=1S/C16H18N4O2S3/c1-19-6-8-20(9-7-19)16(23)24-10-13(21)17-15-18-14(22)11-4-2-3-5-12(11)25-15/h2-5H,6-10H2,1H3,(H,17,18,21,22)
InChIKeyBFTBCCDVFDSIOA-UHFFFAOYSA-N
XLogP1.86
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 1392024
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9456891
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9423111
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-methylpiperazine-1-carbodithioate
CID 9456668
[2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-phenylpiperazine-1-carbodithioate
CID 1396464
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9458143
[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 37144311
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate
CID 27666282
[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 47119162
N-(1,3-benzothiazol-2-yl)-2-(4-methylpiperazin-1-yl)acetamide;1-methylpiperazine
CID 160746986
[2-(naphthalen-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607162
N-(1,3-benzothiazol-2-yl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 8882198

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4-oxo-1,3-benzothiazin-2-yl)amino]ethyl] 4-methylpiperazine-1-carbodithioate?
The IUPAC name of [2-oxo-2-[(4-oxo-1,3-benzothiazin-2-yl)amino]ethyl] 4-methylpiperazine-1-carbodithioate (CID 2068424) is [2-oxo-2-[(4-oxo-1,3-benzothiazin-2-yl)amino]ethyl] 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-[(4-oxo-1,3-benzothiazin-2-yl)amino]ethyl] 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-[(4-oxo-1,3-benzothiazin-2-yl)amino]ethyl] 4-methylpiperazine-1-carbodithioate is CN1CCN(C(=S)SCC(=O)Nc2nc(=O)c3ccccc3s2)CC1.
What is the InChIKey of [2-oxo-2-[(4-oxo-1,3-benzothiazin-2-yl)amino]ethyl] 4-methylpiperazine-1-carbodithioate?
The InChIKey is BFTBCCDVFDSIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S3/c1-19-6-8-20(9-7-19)16(23)24-10-13(21)17-15-18-14(22)11-4-2-3-5-12(11)25-15/h2-5H,6-10H2,1H3,(H,17,18,21,22).
What are the key properties of [2-oxo-2-[(4-oxo-1,3-benzothiazin-2-yl)amino]ethyl] 4-methylpiperazine-1-carbodithioate?
[2-oxo-2-[(4-oxo-1,3-benzothiazin-2-yl)amino]ethyl] 4-methylpiperazine-1-carbodithioate has a molecular weight of 394.55 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4-oxo-1,3-benzothiazin-2-yl)amino]ethyl] 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 2068424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).