ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]piperidine-4-carboxylate

C16H18ClN3O3S — CID 6235647

IUPACethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C=C/c2c(Cl)nc3sccn23)CC1
InChIInChI=1S/C16H18ClN3O3S/c1-2-23-15(22)11-5-7-19(8-6-11)13(21)4-3-12-14(17)18-16-20(12)9-10-24-16/h3-4,9-11H,2,5-8H2,1H3/b4-3+
InChIKeyZIKISRYAZWSZJC-ONEGZZNKSA-N
MW367.86 g/mol
LogP2.86
Rot. Bonds4

About ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 6235647) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]piperidine-4-carboxylate
PubChem CID6235647
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Nameethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C=C/c2c(Cl)nc3sccn23)CC1
InChIInChI=1S/C16H18ClN3O3S/c1-2-23-15(22)11-5-7-19(8-6-11)13(21)4-3-12-14(17)18-16-20(12)9-10-24-16/h3-4,9-11H,2,5-8H2,1H3/b4-3+
InChIKeyZIKISRYAZWSZJC-ONEGZZNKSA-N
XLogP2.86
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]piperidine-4-carboxylate (CID 6235647) is ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C=C/c2c(Cl)nc3sccn23)CC1.
What is the InChIKey of ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is ZIKISRYAZWSZJC-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c1-2-23-15(22)11-5-7-19(8-6-11)13(21)4-3-12-14(17)18-16-20(12)9-10-24-16/h3-4,9-11H,2,5-8H2,1H3/b4-3+.
What are the key properties of ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 367.86 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 6235647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).