(E)-3-[6-(1-methylpyrazol-4-yl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

C12H10N4O3S — CID 116793182

IUPAC(E)-3-[6-(1-methylpyrazol-4-yl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCn1cc(Oc2nc3sccn3c2/C=C/C(=O)O)cn1
InChIInChI=1S/C12H10N4O3S/c1-15-7-8(6-13-15)19-11-9(2-3-10(17)18)16-4-5-20-12(16)14-11/h2-7H,1H3,(H,17,18)/b3-2+
InChIKeyVGASPCJIEHZNMZ-NSCUHMNNSA-N
MW290.30 g/mol
LogP2.02
Rot. Bonds4

About (E)-3-[6-(1-methylpyrazol-4-yl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

(E)-3-[6-(1-methylpyrazol-4-yl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (PubChem CID 116793182) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is (E)-3-[6-(1-methylpyrazol-4-yl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(1-methylpyrazol-4-yl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
PubChem CID116793182
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC Name(E)-3-[6-(1-methylpyrazol-4-yl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCn1cc(Oc2nc3sccn3c2/C=C/C(=O)O)cn1
InChIInChI=1S/C12H10N4O3S/c1-15-7-8(6-13-15)19-11-9(2-3-10(17)18)16-4-5-20-12(16)14-11/h2-7H,1H3,(H,17,18)/b3-2+
InChIKeyVGASPCJIEHZNMZ-NSCUHMNNSA-N
XLogP2.02
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(1-methylpyrazol-4-yl)oxyimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 116792967
3-[6-(4-methylcyclohexyl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 57374437
6-(1-propylpyrazol-4-yl)oxyimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 116801912
(E)-3-[6-(4-methylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 16780343
3-[6-(3,5-dioxopiperazin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 77111303
3-[6-(2,3-dimethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 76936234
(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-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 106315593
(E)-3-[6-[(2-amino-2-oxoethyl)-ethylamino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 103103308
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856869
(E)-N-methoxy-1-(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methanimine
CID 42924897

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(1-methylpyrazol-4-yl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(1-methylpyrazol-4-yl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (CID 116793182) is (E)-3-[6-(1-methylpyrazol-4-yl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(1-methylpyrazol-4-yl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(1-methylpyrazol-4-yl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is Cn1cc(Oc2nc3sccn3c2/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-[6-(1-methylpyrazol-4-yl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The InChIKey is VGASPCJIEHZNMZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H10N4O3S/c1-15-7-8(6-13-15)19-11-9(2-3-10(17)18)16-4-5-20-12(16)14-11/h2-7H,1H3,(H,17,18)/b3-2+.
What are the key properties of (E)-3-[6-(1-methylpyrazol-4-yl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
(E)-3-[6-(1-methylpyrazol-4-yl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid has a molecular weight of 290.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(1-methylpyrazol-4-yl)oxyimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 116793182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).