(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide

C13H14ClN3O2S — CID 78956684

IUPAC(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide
SMILESCC1(CNC(=O)/C=C/c2c(Cl)nc3sccn23)COC1
InChIInChI=1S/C13H14ClN3O2S/c1-13(7-19-8-13)6-15-10(18)3-2-9-11(14)16-12-17(9)4-5-20-12/h2-5H,6-8H2,1H3,(H,15,18)/b3-2+
InChIKeyWZOQJACYFQYJGL-NSCUHMNNSA-N
MW311.79 g/mol
LogP2.22
Rot. Bonds4

About (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide (PubChem CID 78956684) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide
PubChem CID78956684
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide
SMILESCC1(CNC(=O)/C=C/c2c(Cl)nc3sccn23)COC1
InChIInChI=1S/C13H14ClN3O2S/c1-13(7-19-8-13)6-15-10(18)3-2-9-11(14)16-12-17(9)4-5-20-12/h2-5H,6-8H2,1H3,(H,15,18)/b3-2+
InChIKeyWZOQJACYFQYJGL-NSCUHMNNSA-N
XLogP2.22
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.22
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)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide (CID 78956684) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide is CC1(CNC(=O)/C=C/c2c(Cl)nc3sccn23)COC1.
What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide?
The InChIKey is WZOQJACYFQYJGL-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-13(7-19-8-13)6-15-10(18)3-2-9-11(14)16-12-17(9)4-5-20-12/h2-5H,6-8H2,1H3,(H,15,18)/b3-2+.
What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide?
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide has a molecular weight of 311.79 g/mol, XLogP of 2.22, 4 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)-N-[(3-methyloxetan-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 78956684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).