ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate

C15H16ClN3O3S — CID 75417316

About ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate

ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 75417316) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
• PubChem CID: 75417316
• Molecular Formula: C15H16ClN3O3S
• Molecular Weight: 353.83 g/mol
• Exact Mass: 353.06
• IUPAC Name: ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)C1CCCN1C(=O)/C=C/c1c(Cl)nc2sccn12
• InChI: InChI=1S/C15H16ClN3O3S/c1-2-22-14(21)11-4-3-7-18(11)12(20)6-5-10-13(16)17-15-19(10)8-9-23-15/h5-6,8-9,11H,2-4,7H2,1H3/b6-5+
• InChIKey: HXDSKFSYQPJYJI-AATRIKPKSA-N
• XLogP: 2.62
• TPSA: 63.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.83
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate?

The IUPAC name of ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate (CID 75417316) is ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)/C=C/c1c(Cl)nc2sccn12.

What is the InChIKey of ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate?

The InChIKey is HXDSKFSYQPJYJI-AATRIKPKSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c1-2-22-14(21)11-4-3-7-18(11)12(20)6-5-10-13(16)17-15-19(10)8-9-23-15/h5-6,8-9,11H,2-4,7H2,1H3/b6-5+.

What are the key properties of ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate?

ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 353.83 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 75417316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).