(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

C16H11ClN2O3S — CID 8860187

IUPAC(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
SMILESO=C(/C=C/c1c(Cl)nc2sccn12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H11ClN2O3S/c17-15-11(19-5-8-23-16(19)18-15)2-3-12(20)10-1-4-13-14(9-10)22-7-6-21-13/h1-5,8-9H,6-7H2/b3-2+
InChIKeyHFROJBPFNMQJKX-NSCUHMNNSA-N
MW346.80 g/mol
LogP3.72
Rot. Bonds3

About (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

(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 (PubChem CID 8860187) has the molecular formula C16H11ClN2O3S and a molecular weight of 346.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID8860187
Molecular FormulaC16H11ClN2O3S
Molecular Weight346.80 g/mol
Exact Mass346.02
IUPAC Name(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
SMILESO=C(/C=C/c1c(Cl)nc2sccn12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H11ClN2O3S/c17-15-11(19-5-8-23-16(19)18-15)2-3-12(20)10-1-4-13-14(9-10)22-7-6-21-13/h1-5,8-9H,6-7H2/b3-2+
InChIKeyHFROJBPFNMQJKX-NSCUHMNNSA-N
XLogP3.72
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 53.72
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)-N-(1,3-benzodioxol-5-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
CID 2348698
2-[4-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]phenoxy]-N,N-diethylacetamide
CID 8815023
(E)-3-(4-chloro-1-ethylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 19556800
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 8859633
(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-(4-chlorophenyl)prop-2-enamide
CID 36678294
[(2S)-oxolan-2-yl]methyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
CID 2358880
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 37484172
(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
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 5028469
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(thiadiazol-4-yl)prop-2-en-1-one
CID 47203639
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775934

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(/C=C/c1c(Cl)nc2sccn12)c1ccc2c(c1)OCCO2.
What is the InChIKey of (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?
The InChIKey is HFROJBPFNMQJKX-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H11ClN2O3S/c17-15-11(19-5-8-23-16(19)18-15)2-3-12(20)10-1-4-13-14(9-10)22-7-6-21-13/h1-5,8-9H,6-7H2/b3-2+.
What are the key properties of (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?
(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 has a molecular weight of 346.80 g/mol, XLogP of 3.72, 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-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is sourced from PubChem (CID 8860187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).