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

C12H12ClN3O2S — CID 77104776

IUPAC3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-methylazetidin-1-yl)prop-2-en-1-one
SMILESCC1(O)CN(C(=O)C=Cc2c(Cl)nc3sccn23)C1
InChIInChI=1S/C12H12ClN3O2S/c1-12(18)6-15(7-12)9(17)3-2-8-10(13)14-11-16(8)4-5-19-11/h2-5,18H,6-7H2,1H3
InChIKeyUDNOPWIWPBLQCG-UHFFFAOYSA-N
MW297.77 g/mol
LogP1.66
Rot. Bonds2

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

3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-methylazetidin-1-yl)prop-2-en-1-one (PubChem CID 77104776) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-methylazetidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-methylazetidin-1-yl)prop-2-en-1-one
PubChem CID77104776
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-methylazetidin-1-yl)prop-2-en-1-one
SMILESCC1(O)CN(C(=O)C=Cc2c(Cl)nc3sccn23)C1
InChIInChI=1S/C12H12ClN3O2S/c1-12(18)6-15(7-12)9(17)3-2-8-10(13)14-11-16(8)4-5-19-11/h2-5,18H,6-7H2,1H3
InChIKeyUDNOPWIWPBLQCG-UHFFFAOYSA-N
XLogP1.66
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-methylazetidin-1-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
CID 80703276
3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one
CID 77104047
(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)-N-methylprop-2-enamide
CID 60630731
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-phenylpiperidin-1-yl)prop-2-en-1-one
CID 39580904
(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)-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-[(3-methyloxetan-3-yl)methyl]prop-2-enamide
CID 78956684
(Z)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-cyclopropylprop-2-enamide
CID 97305767
1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 74871914
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)-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 34816692

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-methylazetidin-1-yl)prop-2-en-1-one?
The IUPAC name of 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) is 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-methylazetidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-methylazetidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-methylazetidin-1-yl)prop-2-en-1-one is CC1(O)CN(C(=O)C=Cc2c(Cl)nc3sccn23)C1.
What is the InChIKey of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-methylazetidin-1-yl)prop-2-en-1-one?
The InChIKey is UDNOPWIWPBLQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-12(18)6-15(7-12)9(17)3-2-8-10(13)14-11-16(8)4-5-19-11/h2-5,18H,6-7H2,1H3.
What are the key properties of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-methylazetidin-1-yl)prop-2-en-1-one?
3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-methylazetidin-1-yl)prop-2-en-1-one has a molecular weight of 297.77 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-methylazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 77104776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).