(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one

C21H19ClFN3OS — CID 9225925

IUPAC(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1Cl)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H19ClFN3OS/c22-16-4-3-5-17(23)15(16)8-9-21(27)26-12-10-25(11-13-26)14-20-24-18-6-1-2-7-19(18)28-20/h1-9H,10-14H2/b9-8+
InChIKeyCZOBCQMMKYUGFJ-CMDGGOBGSA-N
MW415.92 g/mol
LogP4.45
Rot. Bonds4

About (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one

(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one (PubChem CID 9225925) has the molecular formula C21H19ClFN3OS and a molecular weight of 415.92 g/mol. Its IUPAC name is (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one
PubChem CID9225925
Molecular FormulaC21H19ClFN3OS
Molecular Weight415.92 g/mol
Exact Mass415.09
IUPAC Name(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1Cl)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H19ClFN3OS/c22-16-4-3-5-17(23)15(16)8-9-21(27)26-12-10-25(11-13-26)14-20-24-18-6-1-2-7-19(18)28-20/h1-9H,10-14H2/b9-8+
InChIKeyCZOBCQMMKYUGFJ-CMDGGOBGSA-N
XLogP4.45
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.45
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-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one
CID 8797042
3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 3433981
3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 55361542
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
(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
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 8796896
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone
CID 8797033
(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
3-(2-chloro-6-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 3638311
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
(E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 1313172
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 9239011

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one (CID 9225925) is (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1c(F)cccc1Cl)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one?
The InChIKey is CZOBCQMMKYUGFJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H19ClFN3OS/c22-16-4-3-5-17(23)15(16)8-9-21(27)26-12-10-25(11-13-26)14-20-24-18-6-1-2-7-19(18)28-20/h1-9H,10-14H2/b9-8+.
What are the key properties of (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one has a molecular weight of 415.92 g/mol, XLogP of 4.45, 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-(2-chloro-6-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 9225925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).