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

C14H17N3O2S — CID 16780343

IUPAC(E)-3-[6-(4-methylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCC1CCN(c2nc3sccn3c2/C=C/C(=O)O)CC1
InChIInChI=1S/C14H17N3O2S/c1-10-4-6-16(7-5-10)13-11(2-3-12(18)19)17-8-9-20-14(17)15-13/h2-3,8-10H,4-7H2,1H3,(H,18,19)/b3-2+
InChIKeySSUHVBQTZZUUTE-NSCUHMNNSA-N
MW291.38 g/mol
LogP2.73
Rot. Bonds3

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

(E)-3-[6-(4-methylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (PubChem CID 16780343) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is (E)-3-[6-(4-methylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(4-methylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
PubChem CID16780343
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name(E)-3-[6-(4-methylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCC1CCN(c2nc3sccn3c2/C=C/C(=O)O)CC1
InChIInChI=1S/C14H17N3O2S/c1-10-4-6-16(7-5-10)13-11(2-3-12(18)19)17-8-9-20-14(17)15-13/h2-3,8-10H,4-7H2,1H3,(H,18,19)/b3-2+
InChIKeySSUHVBQTZZUUTE-NSCUHMNNSA-N
XLogP2.73
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(4-methylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(4-methylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (CID 16780343) is (E)-3-[6-(4-methylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(4-methylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(4-methylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is CC1CCN(c2nc3sccn3c2/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-3-[6-(4-methylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The InChIKey is SSUHVBQTZZUUTE-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10-4-6-16(7-5-10)13-11(2-3-12(18)19)17-8-9-20-14(17)15-13/h2-3,8-10H,4-7H2,1H3,(H,18,19)/b3-2+.
What are the key properties of (E)-3-[6-(4-methylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
(E)-3-[6-(4-methylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid has a molecular weight of 291.38 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-methylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 16780343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).