2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one

C18H20N4O5S3 — CID 135535604

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H20N4O5S3/c1-13(19-17-14-5-2-3-6-15(14)29(24,25)20-17)18(23)21-8-10-22(11-9-21)30(26,27)16-7-4-12-28-16/h2-7,12-13H,8-11H2,1H3,(H,19,20)
InChIKeyKDMVMLBHBBHKRL-UHFFFAOYSA-N
MW468.58 g/mol
LogP0.71
Rot. Bonds4

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 135535604) has the molecular formula C18H20N4O5S3 and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID135535604
Molecular FormulaC18H20N4O5S3
Molecular Weight468.58 g/mol
Exact Mass468.06
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H20N4O5S3/c1-13(19-17-14-5-2-3-6-15(14)29(24,25)20-17)18(23)21-8-10-22(11-9-21)30(26,27)16-7-4-12-28-16/h2-7,12-13H,8-11H2,1H3,(H,19,20)
InChIKeyKDMVMLBHBBHKRL-UHFFFAOYSA-N
XLogP0.71
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 135680039
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135997865
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
CID 137064281
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 135915893
1,1-dioxo-N-(1-thiophen-2-ylethyl)-1,2-benzothiazol-3-imine
CID 135665519
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-morpholin-4-ylpentan-1-one
CID 135562828
3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 135665527
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135550377
(3R)-3-methyl-5-oxo-5-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pentanoic acid
CID 40636083
N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
CID 135883976
1-[1-oxo-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-2-yl]pyrazole-3-carboxylic acid
CID 19506326
2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 19536526

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (CID 135535604) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is KDMVMLBHBBHKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S3/c1-13(19-17-14-5-2-3-6-15(14)29(24,25)20-17)18(23)21-8-10-22(11-9-21)30(26,27)16-7-4-12-28-16/h2-7,12-13H,8-11H2,1H3,(H,19,20).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 468.58 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 135535604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).