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

C12H10N4O4S — CID 77111303

IUPAC3-[6-(3,5-dioxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1c(N2CC(=O)NC(=O)C2)nc2sccn12
InChIInChI=1S/C12H10N4O4S/c17-8-5-15(6-9(18)13-8)11-7(1-2-10(19)20)16-3-4-21-12(16)14-11/h1-4H,5-6H2,(H,19,20)(H,13,17,18)
InChIKeyPYGKLGZOBXPAKA-UHFFFAOYSA-N
MW306.30 g/mol
LogP-0.04
Rot. Bonds3

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

3-[6-(3,5-dioxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (PubChem CID 77111303) has the molecular formula C12H10N4O4S and a molecular weight of 306.30 g/mol. Its IUPAC name is 3-[6-(3,5-dioxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(3,5-dioxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
PubChem CID77111303
Molecular FormulaC12H10N4O4S
Molecular Weight306.30 g/mol
Exact Mass306.04
IUPAC Name3-[6-(3,5-dioxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1c(N2CC(=O)NC(=O)C2)nc2sccn12
InChIInChI=1S/C12H10N4O4S/c17-8-5-15(6-9(18)13-8)11-7(1-2-10(19)20)16-3-4-21-12(16)14-11/h1-4H,5-6H2,(H,19,20)(H,13,17,18)
InChIKeyPYGKLGZOBXPAKA-UHFFFAOYSA-N
XLogP-0.04
TPSA104.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[6-(3,5-dioxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-(3-oxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 57367193
(E)-3-[6-(4-methylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 16780343
(E)-3-[6-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 106315593
3-[6-(3,4,5-trimethylpyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 61236656
3-[6-(2,3-dimethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 76936234
3-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 2760659
(E)-3-[6-[methyl(propyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 43475804
3-[6-(4-methylcyclohexyl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 57374437
(E)-3-[6-[[2-(dimethylamino)-2-oxoethyl]-methylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 43475821
3-[6-[cyclopropyl(2-methoxyethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 76904438
(E)-3-[6-(1-methylpyrazol-4-yl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 116793182
(E)-3-[6-(4-methylpentan-2-yloxy)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 16780597

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,5-dioxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[6-(3,5-dioxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (CID 77111303) is 3-[6-(3,5-dioxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(3,5-dioxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(3,5-dioxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is O=C(O)C=Cc1c(N2CC(=O)NC(=O)C2)nc2sccn12.
What is the InChIKey of 3-[6-(3,5-dioxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The InChIKey is PYGKLGZOBXPAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4S/c17-8-5-15(6-9(18)13-8)11-7(1-2-10(19)20)16-3-4-21-12(16)14-11/h1-4H,5-6H2,(H,19,20)(H,13,17,18).
What are the key properties of 3-[6-(3,5-dioxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
3-[6-(3,5-dioxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid has a molecular weight of 306.30 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,5-dioxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 77111303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).