(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one

C16H12ClN3OS — CID 34816692

IUPAC(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)nc2sccn12)N1CCc2ccccc21
InChIInChI=1S/C16H12ClN3OS/c17-15-13(20-9-10-22-16(20)18-15)5-6-14(21)19-8-7-11-3-1-2-4-12(11)19/h1-6,9-10H,7-8H2/b6-5+
InChIKeyRALHMWFKHLYWLB-AATRIKPKSA-N
MW329.81 g/mol
LogP3.65
Rot. Bonds2

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

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one (PubChem CID 34816692) has the molecular formula C16H12ClN3OS and a molecular weight of 329.81 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
PubChem CID34816692
Molecular FormulaC16H12ClN3OS
Molecular Weight329.81 g/mol
Exact Mass329.04
IUPAC Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)nc2sccn12)N1CCc2ccccc21
InChIInChI=1S/C16H12ClN3OS/c17-15-13(20-9-10-22-16(20)18-15)5-6-14(21)19-8-7-11-3-1-2-4-12(11)19/h1-6,9-10H,7-8H2/b6-5+
InChIKeyRALHMWFKHLYWLB-AATRIKPKSA-N
XLogP3.65
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 56517826
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80703276
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)-1-(2,3-dihydroindol-1-yl)-3-phenylprop-2-en-1-one
CID 708145
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 60957370
(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
(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
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methylprop-2-enamide
CID 60630731
2-[[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]amino]acetic acid
CID 43354436
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-phenylpropyl)prop-2-enamide
CID 32979324
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 8860187

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
The IUPAC name of (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) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(2,3-dihydroindol-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-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one is O=C(/C=C/c1c(Cl)nc2sccn12)N1CCc2ccccc21.
What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
The InChIKey is RALHMWFKHLYWLB-AATRIKPKSA-N. The full InChI is InChI=1S/C16H12ClN3OS/c17-15-13(20-9-10-22-16(20)18-15)5-6-14(21)19-8-7-11-3-1-2-4-12(11)19/h1-6,9-10H,7-8H2/b6-5+.
What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one?
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one has a molecular weight of 329.81 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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-(2,3-dihydroindol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 34816692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).