(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid

C8H5ClN2O2S — CID 2434895

IUPAC(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)nc2sccn12
InChIInChI=1S/C8H5ClN2O2S/c9-7-5(1-2-6(12)13)11-3-4-14-8(11)10-7/h1-4H,(H,12,13)/b2-1+
InChIKeyZBYRHXXVGNUDRH-OWOJBTEDSA-N
MW228.66 g/mol
LogP2.15
Rot. Bonds2

About (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid (PubChem CID 2434895) has the molecular formula C8H5ClN2O2S and a molecular weight of 228.66 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid
PubChem CID2434895
Molecular FormulaC8H5ClN2O2S
Molecular Weight228.66 g/mol
Exact Mass227.98
IUPAC Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(Cl)nc2sccn12
InChIInChI=1S/C8H5ClN2O2S/c9-7-5(1-2-6(12)13)11-3-4-14-8(11)10-7/h1-4H,(H,12,13)/b2-1+
InChIKeyZBYRHXXVGNUDRH-OWOJBTEDSA-N
XLogP2.15
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.66
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)prop-2-enoic acid?
The IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid (CID 2434895) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid is O=C(O)/C=C/c1c(Cl)nc2sccn12.
What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid?
The InChIKey is ZBYRHXXVGNUDRH-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H5ClN2O2S/c9-7-5(1-2-6(12)13)11-3-4-14-8(11)10-7/h1-4H,(H,12,13)/b2-1+.
What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid?
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid has a molecular weight of 228.66 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 2434895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).