(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one

C14H16ClN3O2S — CID 60957370

About (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 60957370) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 60957370
• Molecular Formula: C14H16ClN3O2S
• Molecular Weight: 325.82 g/mol
• Exact Mass: 325.07
• IUPAC Name: (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1c(Cl)nc2sccn12)N1CCC(CO)CC1
• InChI: InChI=1S/C14H16ClN3O2S/c15-13-11(18-7-8-21-14(18)16-13)1-2-12(20)17-5-3-10(9-19)4-6-17/h1-2,7-8,10,19H,3-6,9H2/b2-1+
• InChIKey: WNGMDOYWOCJWOM-OWOJBTEDSA-N
• XLogP: 2.29
• TPSA: 57.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	325.82
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one (CID 60957370) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1c(Cl)nc2sccn12)N1CCC(CO)CC1.

What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?

The InChIKey is WNGMDOYWOCJWOM-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c15-13-11(18-7-8-21-14(18)16-13)1-2-12(20)17-5-3-10(9-19)4-6-17/h1-2,7-8,10,19H,3-6,9H2/b2-1+.

What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 325.82 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 60957370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).