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

C12H12N4O3S — CID 57367193

IUPAC3-[6-(3-oxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1c(N2CCNC(=O)C2)nc2sccn12
InChIInChI=1S/C12H12N4O3S/c17-9-7-15(4-3-13-9)11-8(1-2-10(18)19)16-5-6-20-12(16)14-11/h1-2,5-6H,3-4,7H2,(H,13,17)(H,18,19)
InChIKeyIBPJZNIOVATSAO-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.43
Rot. Bonds3

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

3-[6-(3-oxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (PubChem CID 57367193) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-[6-(3-oxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(3-oxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
PubChem CID57367193
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name3-[6-(3-oxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1c(N2CCNC(=O)C2)nc2sccn12
InChIInChI=1S/C12H12N4O3S/c17-9-7-15(4-3-13-9)11-8(1-2-10(18)19)16-5-6-20-12(16)14-11/h1-2,5-6H,3-4,7H2,(H,13,17)(H,18,19)
InChIKeyIBPJZNIOVATSAO-UHFFFAOYSA-N
XLogP0.43
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[6-(3-oxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[6-(3-oxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (CID 57367193) is 3-[6-(3-oxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(3-oxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(3-oxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is O=C(O)C=Cc1c(N2CCNC(=O)C2)nc2sccn12.
What is the InChIKey of 3-[6-(3-oxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The InChIKey is IBPJZNIOVATSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c17-9-7-15(4-3-13-9)11-8(1-2-10(18)19)16-5-6-20-12(16)14-11/h1-2,5-6H,3-4,7H2,(H,13,17)(H,18,19).
What are the key properties of 3-[6-(3-oxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
3-[6-(3-oxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid has a molecular weight of 292.32 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-oxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 57367193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).