(E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one

C17H21ClN2O3S — CID 134033949

IUPAC(E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H21ClN2O3S/c18-15-3-1-2-14(12-15)4-5-17(21)20-9-7-19(8-10-20)16-6-11-24(22,23)13-16/h1-5,12,16H,6-11,13H2/b5-4+
InChIKeyQMEDZXOFWKBQDX-SNAWJCMRSA-N
MW368.89 g/mol
LogP1.68
Rot. Bonds3

About (E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 134033949) has the molecular formula C17H21ClN2O3S and a molecular weight of 368.89 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID134033949
Molecular FormulaC17H21ClN2O3S
Molecular Weight368.89 g/mol
Exact Mass368.10
IUPAC Name(E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H21ClN2O3S/c18-15-3-1-2-14(12-15)4-5-17(21)20-9-7-19(8-10-20)16-6-11-24(22,23)13-16/h1-5,12,16H,6-11,13H2/b5-4+
InChIKeyQMEDZXOFWKBQDX-SNAWJCMRSA-N
XLogP1.68
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 134033946
(E)-3-(2,4-dichlorophenyl)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 8857598
3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 4220867
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108932482
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092
(Z)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(2-fluorophenyl)but-2-en-1-one
CID 60575584
3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778
2-[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 31426573
(2,3-dichlorophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 134033948
(E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9228502

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one (CID 134033949) is (E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is QMEDZXOFWKBQDX-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H21ClN2O3S/c18-15-3-1-2-14(12-15)4-5-17(21)20-9-7-19(8-10-20)16-6-11-24(22,23)13-16/h1-5,12,16H,6-11,13H2/b5-4+.
What are the key properties of (E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 368.89 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134033949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).