3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one

C22H24N4O5S2 — CID 135623896

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H24N4O5S2/c27-21(10-12-23-22-19-8-4-5-9-20(19)33(30,31)24-22)25-13-15-26(16-14-25)32(28,29)17-11-18-6-2-1-3-7-18/h1-9,11,17H,10,12-16H2,(H,23,24)/b17-11+
InChIKeyFFZAQVVVLYRFKC-GZTJUZNOSA-N
MW488.59 g/mol
LogP1.26
Rot. Bonds6

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 135623896) has the molecular formula C22H24N4O5S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one
PubChem CID135623896
Molecular FormulaC22H24N4O5S2
Molecular Weight488.59 g/mol
Exact Mass488.12
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H24N4O5S2/c27-21(10-12-23-22-19-8-4-5-9-20(19)33(30,31)24-22)25-13-15-26(16-14-25)32(28,29)17-11-18-6-2-1-3-7-18/h1-9,11,17H,10,12-16H2,(H,23,24)/b17-11+
InChIKeyFFZAQVVVLYRFKC-GZTJUZNOSA-N
XLogP1.26
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 135795973
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 135463420
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one
CID 135893546
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-ethylmorpholin-4-yl]propan-1-one
CID 135893547
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 137068951
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 3-phenylprop-2-enoate
CID 135500161
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one
CID 137275627
1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone
CID 137098179
1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 78780092
2-(1H-indol-3-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496756
2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780
3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one
CID 4795383

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one (CID 135623896) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is FFZAQVVVLYRFKC-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H24N4O5S2/c27-21(10-12-23-22-19-8-4-5-9-20(19)33(30,31)24-22)25-13-15-26(16-14-25)32(28,29)17-11-18-6-2-1-3-7-18/h1-9,11,17H,10,12-16H2,(H,23,24)/b17-11+.
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 488.59 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 135623896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).