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

C13H14ClN3OS — CID 115628070

IUPAC(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(E)-pent-3-enyl]prop-2-enamide
SMILESC/C=C/CCNC(=O)/C=C/c1c(Cl)nc2sccn12
InChIInChI=1S/C13H14ClN3OS/c1-2-3-4-7-15-11(18)6-5-10-12(14)16-13-17(10)8-9-19-13/h2-3,5-6,8-9H,4,7H2,1H3,(H,15,18)/b3-2+,6-5+
InChIKeyGTISUKICFSGYGR-ZIMISOLQSA-N
MW295.80 g/mol
LogP3.14
Rot. Bonds5

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

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(E)-pent-3-enyl]prop-2-enamide (PubChem CID 115628070) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(E)-pent-3-enyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(E)-pent-3-enyl]prop-2-enamide
PubChem CID115628070
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(E)-pent-3-enyl]prop-2-enamide
SMILESC/C=C/CCNC(=O)/C=C/c1c(Cl)nc2sccn12
InChIInChI=1S/C13H14ClN3OS/c1-2-3-4-7-15-11(18)6-5-10-12(14)16-13-17(10)8-9-19-13/h2-3,5-6,8-9H,4,7H2,1H3,(H,15,18)/b3-2+,6-5+
InChIKeyGTISUKICFSGYGR-ZIMISOLQSA-N
XLogP3.14
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[(E)-pent-3-enyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(E)-pent-3-enyl]prop-2-enamide (CID 115628070) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(E)-pent-3-enyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(E)-pent-3-enyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(E)-pent-3-enyl]prop-2-enamide is C/C=C/CCNC(=O)/C=C/c1c(Cl)nc2sccn12.
What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(E)-pent-3-enyl]prop-2-enamide?
The InChIKey is GTISUKICFSGYGR-ZIMISOLQSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-2-3-4-7-15-11(18)6-5-10-12(14)16-13-17(10)8-9-19-13/h2-3,5-6,8-9H,4,7H2,1H3,(H,15,18)/b3-2+,6-5+.
What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(E)-pent-3-enyl]prop-2-enamide?
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(E)-pent-3-enyl]prop-2-enamide has a molecular weight of 295.80 g/mol, XLogP of 3.14, 5 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)-N-[(E)-pent-3-enyl]prop-2-enamide is sourced from PubChem (CID 115628070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).