3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-methylprop-2-enal

C9H7ClN2OS — CID 79330598

IUPAC3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-methylprop-2-enal
SMILESCC(C=O)=Cc1c(Cl)nc2sccn12
InChIInChI=1S/C9H7ClN2OS/c1-6(5-13)4-7-8(10)11-9-12(7)2-3-14-9/h2-5H,1H3
InChIKeyQGJWPFHFMPAEMK-UHFFFAOYSA-N
MW226.69 g/mol
LogP2.65
Rot. Bonds2

About 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-methylprop-2-enal

3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-methylprop-2-enal (PubChem CID 79330598) has the molecular formula C9H7ClN2OS and a molecular weight of 226.69 g/mol. Its IUPAC name is 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-methylprop-2-enal.

Molecular Properties

Compound Name3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-methylprop-2-enal
PubChem CID79330598
Molecular FormulaC9H7ClN2OS
Molecular Weight226.69 g/mol
Exact Mass226.00
IUPAC Name3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-methylprop-2-enal
SMILESCC(C=O)=Cc1c(Cl)nc2sccn12
InChIInChI=1S/C9H7ClN2OS/c1-6(5-13)4-7-8(10)11-9-12(7)2-3-14-9/h2-5H,1H3
InChIKeyQGJWPFHFMPAEMK-UHFFFAOYSA-N
XLogP2.65
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-3-methylbutan-1-ol
CID 79334066
6-chloro-5-(2-nitrobut-1-enyl)imidazo[2,1-b][1,3]thiazole
CID 76912976
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoprop-2-enoic acid
CID 43132250
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methylprop-2-enamide
CID 60630731
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(2-methylpropoxy)prop-2-enamide
CID 115409962
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856869
2-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-N-(2-methoxyethyl)butan-1-amine
CID 79339051
2-[[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]amino]acetic acid
CID 43354436
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
CID 8862163
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-phenylprop-2-enamide
CID 36676334
3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(3-hydroxy-3-methylazetidin-1-yl)prop-2-en-1-one
CID 77104776
2-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]butanal
CID 79331317

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-methylprop-2-enal?
The IUPAC name of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-methylprop-2-enal (CID 79330598) is 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-methylprop-2-enal.
What is the SMILES notation for 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-methylprop-2-enal?
The canonical SMILES for 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-methylprop-2-enal is CC(C=O)=Cc1c(Cl)nc2sccn12.
What is the InChIKey of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-methylprop-2-enal?
The InChIKey is QGJWPFHFMPAEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2OS/c1-6(5-13)4-7-8(10)11-9-12(7)2-3-14-9/h2-5H,1H3.
What are the key properties of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-methylprop-2-enal?
3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-methylprop-2-enal has a molecular weight of 226.69 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-methylprop-2-enal is sourced from PubChem (CID 79330598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).