(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one

C21H18FN3O3S — CID 43982287

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C21H18FN3O3S/c22-15-3-4-16-19(12-15)29-21(23-16)25-9-7-24(8-10-25)20(26)6-2-14-1-5-17-18(11-14)28-13-27-17/h1-6,11-12H,7-10,13H2/b6-2-
InChIKeyBTWLITLMLXXYCC-KXFIGUGUSA-N
MW411.46 g/mol
LogP3.53
Rot. Bonds3

About (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one

(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 43982287) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID43982287
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C\c1ccc2c(c1)OCO2)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C21H18FN3O3S/c22-15-3-4-16-19(12-15)29-21(23-16)25-9-7-24(8-10-25)20(26)6-2-14-1-5-17-18(11-14)28-13-27-17/h1-6,11-12H,7-10,13H2/b6-2-
InChIKeyBTWLITLMLXXYCC-KXFIGUGUSA-N
XLogP3.53
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982131
(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982794
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 6258069
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one
CID 172559068
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 171346732
2-(1,3-benzodioxol-5-yl)-1-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41108762
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 30508613
(E)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7292534
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-3-(1,3-benzodioxol-5-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 43997139
3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 1311669
2-(5-chlorothiophen-2-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41340812

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one (CID 43982287) is (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C\c1ccc2c(c1)OCO2)N1CCN(c2nc3ccc(F)cc3s2)CC1.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BTWLITLMLXXYCC-KXFIGUGUSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c22-15-3-4-16-19(12-15)29-21(23-16)25-9-7-24(8-10-25)20(26)6-2-14-1-5-17-18(11-14)28-13-27-17/h1-6,11-12H,7-10,13H2/b6-2-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one?
(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 411.46 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 43982287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).