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

C21H20ClN3OS — CID 8797042

IUPAC(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H20ClN3OS/c22-17-5-3-4-16(14-17)8-9-21(26)25-12-10-24(11-13-25)15-20-23-18-6-1-2-7-19(18)27-20/h1-9,14H,10-13,15H2/b9-8+
InChIKeyCATBIBSJFNWXSJ-CMDGGOBGSA-N
MW397.93 g/mol
LogP4.31
Rot. Bonds4

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

(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one (PubChem CID 8797042) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one
PubChem CID8797042
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H20ClN3OS/c22-17-5-3-4-16(14-17)8-9-21(26)25-12-10-24(11-13-25)15-20-23-18-6-1-2-7-19(18)27-20/h1-9,14H,10-13,15H2/b9-8+
InChIKeyCATBIBSJFNWXSJ-CMDGGOBGSA-N
XLogP4.31
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 54.31
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-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one
CID 9225925
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 8796896
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
(E)-3-(3-chlorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]prop-2-en-1-one
CID 6058638
1,3-benzothiazol-2-ylmethyl 3-(3-chlorophenyl)prop-2-enoate
CID 3405700
(E)-3-(3-chlorophenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 9180616
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one
CID 8732883
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-(3-chloro-4-fluorophenyl)prop-2-en-1-one
CID 9238256
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
(E)-3-(3-chlorophenyl)-1-(4-quinolin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 108764104
2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 112764820
1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 9225905

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one (CID 8797042) is (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one?
The InChIKey is CATBIBSJFNWXSJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c22-17-5-3-4-16(14-17)8-9-21(26)25-12-10-24(11-13-25)15-20-23-18-6-1-2-7-19(18)27-20/h1-9,14H,10-13,15H2/b9-8+.
What are the key properties of (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one?
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one has a molecular weight of 397.93 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 8797042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).