tert-butyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate

C12H13ClN2O2S — CID 2348700

IUPACtert-butyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1c(Cl)nc2sccn12
InChIInChI=1S/C12H13ClN2O2S/c1-12(2,3)17-9(16)5-4-8-10(13)14-11-15(8)6-7-18-11/h4-7H,1-3H3/b5-4+
InChIKeyIAFRHAADBVOZCM-SNAWJCMRSA-N
MW284.77 g/mol
LogP3.40
Rot. Bonds2

About tert-butyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate

tert-butyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate (PubChem CID 2348700) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is tert-butyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
PubChem CID2348700
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Nametert-butyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1c(Cl)nc2sccn12
InChIInChI=1S/C12H13ClN2O2S/c1-12(2,3)17-9(16)5-4-8-10(13)14-11-15(8)6-7-18-11/h4-7H,1-3H3/b5-4+
InChIKeyIAFRHAADBVOZCM-SNAWJCMRSA-N
XLogP3.40
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 53.40
H-Bond Donors ≤ 50
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 tert-butyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate (CID 2348700) is tert-butyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1c(Cl)nc2sccn12.
What is the InChIKey of tert-butyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
The InChIKey is IAFRHAADBVOZCM-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-12(2,3)17-9(16)5-4-8-10(13)14-11-15(8)6-7-18-11/h4-7H,1-3H3/b5-4+.
What are the key properties of tert-butyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate?
tert-butyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate has a molecular weight of 284.77 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoate is sourced from PubChem (CID 2348700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).