(E)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

C20H19N3O3S — CID 1125236

IUPAC(E)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C20H19N3O3S/c24-19(11-10-16-6-2-1-3-7-16)22-12-14-23(15-13-22)20-17-8-4-5-9-18(17)27(25,26)21-20/h1-11H,12-15H2/b11-10+
InChIKeyROTYOUYUTQXVCV-ZHACJKMWSA-N
MW381.46 g/mol
LogP1.99
Rot. Bonds2

About (E)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 1125236) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (E)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID1125236
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name(E)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C20H19N3O3S/c24-19(11-10-16-6-2-1-3-7-16)22-12-14-23(15-13-22)20-17-8-4-5-9-18(17)27(25,26)21-20/h1-11H,12-15H2/b11-10+
InChIKeyROTYOUYUTQXVCV-ZHACJKMWSA-N
XLogP1.99
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-(4-Isobutyryl-1-piperazinyl)-1,2-benzisothiazole 1,1-dioxide
CID 685567
3-(4-Benzyl-piperazin-1-yl)-benzo[d]isothiazole 1,1-dioxide
CID 648547
1-[4-(1,1-Dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one
CID 742754
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 9325508
3-[4-({3-oxo-2H,3H,5H,6H,7H-cyclopenta[c]pyridazin-2-yl}methyl)piperidin-1-yl]-1lambda6,2-benzothiazole-1,1-dione
CID 126854409
4-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 1019055
[4-(1,1-Dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 1071262
1-(1,1-Dioxido-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 765151
3-[4-(3-Bromobenzoyl)-1-piperazinyl]-1,2-benzisothiazole 1,1-dioxide
CID 1346070
S7AR22YC9N
CID 15169816
1-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethanone
CID 16361472
2-[(1,1-Dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-(3-methylpiperidin-1-yl)ethanone
CID 45796007

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 1125236) is (E)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of (E)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is ROTYOUYUTQXVCV-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H19N3O3S/c24-19(11-10-16-6-2-1-3-7-16)22-12-14-23(15-13-22)20-17-8-4-5-9-18(17)27(25,26)21-20/h1-11H,12-15H2/b11-10+.
What are the key properties of (E)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 381.46 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 1125236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).