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

C14H16ClN3O2S — CID 80703276

IUPAC(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1(O)CCN(C(=O)/C=C/c2c(Cl)nc3sccn23)CC1
InChIInChI=1S/C14H16ClN3O2S/c1-14(20)4-6-17(7-5-14)11(19)3-2-10-12(15)16-13-18(10)8-9-21-13/h2-3,8-9,20H,4-7H2,1H3/b3-2+
InChIKeyCQHQUEOUGVJLNA-NSCUHMNNSA-N
MW325.82 g/mol
LogP2.44
Rot. Bonds2

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

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 80703276) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID80703276
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC1(O)CCN(C(=O)/C=C/c2c(Cl)nc3sccn23)CC1
InChIInChI=1S/C14H16ClN3O2S/c1-14(20)4-6-17(7-5-14)11(19)3-2-10-12(15)16-13-18(10)8-9-21-13/h2-3,8-9,20H,4-7H2,1H3/b3-2+
InChIKeyCQHQUEOUGVJLNA-NSCUHMNNSA-N
XLogP2.44
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
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 (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one (CID 80703276) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one is CC1(O)CCN(C(=O)/C=C/c2c(Cl)nc3sccn23)CC1.
What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is CQHQUEOUGVJLNA-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-14(20)4-6-17(7-5-14)11(19)3-2-10-12(15)16-13-18(10)8-9-21-13/h2-3,8-9,20H,4-7H2,1H3/b3-2+.
What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 325.82 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 80703276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).