(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one

C17H15ClN4O3S — CID 33018549

IUPAC(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)nc2sccn12)N1CCN(C(=O)c2ccoc2)CC1
InChIInChI=1S/C17H15ClN4O3S/c18-15-13(22-8-10-26-17(22)19-15)1-2-14(23)20-4-6-21(7-5-20)16(24)12-3-9-25-11-12/h1-3,8-11H,4-7H2/b2-1+
InChIKeyMYCQLKJXIADDMC-OWOJBTEDSA-N
MW390.85 g/mol
LogP2.64
Rot. Bonds3

About (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 33018549) has the molecular formula C17H15ClN4O3S and a molecular weight of 390.85 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID33018549
Molecular FormulaC17H15ClN4O3S
Molecular Weight390.85 g/mol
Exact Mass390.06
IUPAC Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)nc2sccn12)N1CCN(C(=O)c2ccoc2)CC1
InChIInChI=1S/C17H15ClN4O3S/c18-15-13(22-8-10-26-17(22)19-15)1-2-14(23)20-4-6-21(7-5-20)16(24)12-3-9-25-11-12/h1-3,8-11H,4-7H2/b2-1+
InChIKeyMYCQLKJXIADDMC-OWOJBTEDSA-N
XLogP2.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 52.64
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

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
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(E)-1-(4-benzoylpiperidin-1-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one
CID 33363731
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-phenylpiperidin-1-yl)prop-2-en-1-one
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(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 52538217
3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-methylazetidin-1-yl)prop-2-en-1-one
CID 77104776
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 37348679
1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 74871914
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 34816692
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CID 77104047
(Z)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-cyclopropylprop-2-enamide
CID 97305767
(E)-1-[4-(furan-3-carbonyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 33017857
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methylprop-2-enamide
CID 60630731

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one (CID 33018549) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1c(Cl)nc2sccn12)N1CCN(C(=O)c2ccoc2)CC1.
What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MYCQLKJXIADDMC-OWOJBTEDSA-N. The full InChI is InChI=1S/C17H15ClN4O3S/c18-15-13(22-8-10-26-17(22)19-15)1-2-14(23)20-4-6-21(7-5-20)16(24)12-3-9-25-11-12/h1-3,8-11H,4-7H2/b2-1+.
What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 390.85 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 33018549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).