(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]prop-2-enamide

C20H17ClFN5OS — CID 96530108

About (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]prop-2-enamide

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]prop-2-enamide (PubChem CID 96530108) has the molecular formula C20H17ClFN5OS and a molecular weight of 429.91 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]prop-2-enamide
• PubChem CID: 96530108
• Molecular Formula: C20H17ClFN5OS
• Molecular Weight: 429.91 g/mol
• Exact Mass: 429.08
• IUPAC Name: (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]prop-2-enamide
• SMILES: Cc1nccn1-c1ccc([C@H](C)NC(=O)/C=C/c2c(Cl)nc3sccn23)cc1F
• InChI: InChI=1S/C20H17ClFN5OS/c1-12(14-3-4-16(15(22)11-14)26-8-7-23-13(26)2)24-18(28)6-5-17-19(21)25-20-27(17)9-10-29-20/h3-12H,1-2H3,(H,24,28)/b6-5+/t12-/m0/s1
• InChIKey: KYUDHPUNFOHQAI-FYJFLYSWSA-N
• XLogP: 4.57
• TPSA: 64.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.91
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
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 (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]prop-2-enamide (CID 96530108) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]prop-2-enamide is Cc1nccn1-c1ccc([C@H](C)NC(=O)/C=C/c2c(Cl)nc3sccn23)cc1F.

What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]prop-2-enamide?

The InChIKey is KYUDHPUNFOHQAI-FYJFLYSWSA-N. The full InChI is InChI=1S/C20H17ClFN5OS/c1-12(14-3-4-16(15(22)11-14)26-8-7-23-13(26)2)24-18(28)6-5-17-19(21)25-20-27(17)9-10-29-20/h3-12H,1-2H3,(H,24,28)/b6-5+/t12-/m0/s1.

What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]prop-2-enamide?

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]prop-2-enamide has a molecular weight of 429.91 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 96530108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).