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

C20H22N4O4S — CID 135463420

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C20H22N4O4S/c25-16-7-5-15(6-8-16)23-11-13-24(14-12-23)19(26)9-10-21-20-17-3-1-2-4-18(17)29(27,28)22-20/h1-8,25H,9-14H2,(H,21,22)
InChIKeyQBXDULGDCNJUQN-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.17
Rot. Bonds4

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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 135463420) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID135463420
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C20H22N4O4S/c25-16-7-5-15(6-8-16)23-11-13-24(14-12-23)19(26)9-10-21-20-17-3-1-2-4-18(17)29(27,28)22-20/h1-8,25H,9-14H2,(H,21,22)
InChIKeyQBXDULGDCNJUQN-UHFFFAOYSA-N
XLogP1.17
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.17
H-Bond Donors ≤ 52
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-[(2S)-2-ethylmorpholin-4-yl]propan-1-one
CID 135893547
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2R)-2-ethylmorpholin-4-yl]propan-1-one
CID 135893546
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 135874267
1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
CID 135975877
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one
CID 137275627
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(1H-indol-3-yl)piperidin-1-yl]hexan-1-one
CID 137313541
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]butan-1-one
CID 137064315
3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 113385212
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one
CID 137064303
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone
CID 137030066
N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135678152

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one (CID 135463420) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)N1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is QBXDULGDCNJUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c25-16-7-5-15(6-8-16)23-11-13-24(14-12-23)19(26)9-10-21-20-17-3-1-2-4-18(17)29(27,28)22-20/h1-8,25H,9-14H2,(H,21,22).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 414.49 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 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-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 135463420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).