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

C14H16ClN3O2S — CID 77104047

IUPAC3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one
SMILESCCCC1(O)CN(C(=O)C=Cc2c(Cl)nc3sccn23)C1
InChIInChI=1S/C14H16ClN3O2S/c1-2-5-14(20)8-17(9-14)11(19)4-3-10-12(15)16-13-18(10)6-7-21-13/h3-4,6-7,20H,2,5,8-9H2,1H3
InChIKeyCWZYZHSBQKANDR-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.44
Rot. Bonds4

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

3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one (PubChem CID 77104047) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-propylazetidin-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-propylazetidin-1-yl)prop-2-en-1-one
PubChem CID77104047
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one
SMILESCCCC1(O)CN(C(=O)C=Cc2c(Cl)nc3sccn23)C1
InChIInChI=1S/C14H16ClN3O2S/c1-2-5-14(20)8-17(9-14)11(19)4-3-10-12(15)16-13-18(10)6-7-21-13/h3-4,6-7,20H,2,5,8-9H2,1H3
InChIKeyCWZYZHSBQKANDR-UHFFFAOYSA-N
XLogP2.44
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-propylazetidin-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-propylazetidin-1-yl)prop-2-en-1-one (CID 77104047) is 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-propylazetidin-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-propylazetidin-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-propylazetidin-1-yl)prop-2-en-1-one is CCCC1(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-propylazetidin-1-yl)prop-2-en-1-one?
The InChIKey is CWZYZHSBQKANDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-2-5-14(20)8-17(9-14)11(19)4-3-10-12(15)16-13-18(10)6-7-21-13/h3-4,6-7,20H,2,5,8-9H2,1H3.
What are the key properties of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one?
3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-propylazetidin-1-yl)prop-2-en-1-one has a molecular weight of 325.82 g/mol, XLogP of 2.44, 4 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-propylazetidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 77104047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).