(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

C14H15N3O2S — CID 106315593

IUPAC(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
SMILESCC1=CCCN(c2nc3sccn3c2/C=C/C(=O)O)C1
InChIInChI=1S/C14H15N3O2S/c1-10-3-2-6-16(9-10)13-11(4-5-12(18)19)17-7-8-20-14(17)15-13/h3-5,7-8H,2,6,9H2,1H3,(H,18,19)/b5-4+
InChIKeyPLEYTMYRHPBSBV-SNAWJCMRSA-N
MW289.36 g/mol
LogP2.65
Rot. Bonds3

About (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

(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 (PubChem CID 106315593) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID106315593
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name(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
SMILESCC1=CCCN(c2nc3sccn3c2/C=C/C(=O)O)C1
InChIInChI=1S/C14H15N3O2S/c1-10-3-2-6-16(9-10)13-11(4-5-12(18)19)17-7-8-20-14(17)15-13/h3-5,7-8H,2,6,9H2,1H3,(H,18,19)/b5-4+
InChIKeyPLEYTMYRHPBSBV-SNAWJCMRSA-N
XLogP2.65
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CCCN(c2nc3sccn3c2/C=C/C(=O)O)C1.
What is the InChIKey of (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?
The InChIKey is PLEYTMYRHPBSBV-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-10-3-2-6-16(9-10)13-11(4-5-12(18)19)17-7-8-20-14(17)15-13/h3-5,7-8H,2,6,9H2,1H3,(H,18,19)/b5-4+.
What are the key properties of (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?
(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 has a molecular weight of 289.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 106315593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).