1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

C13H12ClN3O3S — CID 74871914

IUPAC1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)C=Cc1c(Cl)nc2sccn12
InChIInChI=1S/C13H12ClN3O3S/c14-11-8(17-6-7-21-13(17)15-11)3-4-10(18)16-5-1-2-9(16)12(19)20/h3-4,6-7,9H,1-2,5H2,(H,19,20)
InChIKeyCRPLGRFOHDJGJJ-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.14
Rot. Bonds3

About 1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 74871914) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID74871914
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)C=Cc1c(Cl)nc2sccn12
InChIInChI=1S/C13H12ClN3O3S/c14-11-8(17-6-7-21-13(17)15-11)3-4-10(18)16-5-1-2-9(16)12(19)20/h3-4,6-7,9H,1-2,5H2,(H,19,20)
InChIKeyCRPLGRFOHDJGJJ-UHFFFAOYSA-N
XLogP2.14
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 91942617
ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 75417316
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 60957370
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-phenylpiperidin-1-yl)prop-2-en-1-one
CID 39580904
(E)-1-(4-benzoylpiperidin-1-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one
CID 33363731
(Z)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-cyclopropylprop-2-enamide
CID 97305767
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80703276
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
1-[2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 82032593
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 52538217
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(furan-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 33018549
2-[[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]amino]acetic acid
CID 43354436

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (CID 74871914) is 1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)C=Cc1c(Cl)nc2sccn12.
What is the InChIKey of 1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CRPLGRFOHDJGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c14-11-8(17-6-7-21-13(17)15-11)3-4-10(18)16-5-1-2-9(16)12(19)20/h3-4,6-7,9H,1-2,5H2,(H,19,20).
What are the key properties of 1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 325.78 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 74871914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).