fluoro 2-[[4-[2-[[(2E)-2-(anilinomethylidene)but-3-enyl]-(5-ethyl-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

C27H31FN4O2S2 — CID 143570798

About fluoro 2-[[4-[2-[[(2E)-2-(anilinomethylidene)but-3-enyl]-(5-ethyl-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

fluoro 2-[[4-[2-[[(2E)-2-(anilinomethylidene)but-3-enyl]-(5-ethyl-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 143570798) has the molecular formula C27H31FN4O2S2 and a molecular weight of 526.70 g/mol. Its IUPAC name is fluoro 2-[[4-[2-[[(2E)-2-(anilinomethylidene)but-3-enyl]-(5-ethyl-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: fluoro 2-[[4-[2-[[(2E)-2-(anilinomethylidene)but-3-enyl]-(5-ethyl-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
• PubChem CID: 143570798
• Molecular Formula: C27H31FN4O2S2
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.19
• IUPAC Name: fluoro 2-[[4-[2-[[(2E)-2-(anilinomethylidene)but-3-enyl]-(5-ethyl-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
• SMILES: C=C/C(=C\Nc1ccccc1)CN(CCc1csc(SC(C)(C)C(=O)OF)n1)c1ccc(CC)cn1
• InChI: InChI=1S/C27H31FN4O2S2/c1-5-20-12-13-24(30-16-20)32(18-21(6-2)17-29-22-10-8-7-9-11-22)15-14-23-19-35-26(31-23)36-27(3,4)25(33)34-28/h6-13,16-17,19,29H,2,5,14-15,18H2,1,3-4H3/b21-17+
• InChIKey: HYPLALQWPRGDFI-HEHNFIMWSA-N
• XLogP: 6.63
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of fluoro 2-[[4-[2-[[(2E)-2-(anilinomethylidene)but-3-enyl]-(5-ethyl-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

The IUPAC name of fluoro 2-[[4-[2-[[(2E)-2-(anilinomethylidene)but-3-enyl]-(5-ethyl-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 143570798) is fluoro 2-[[4-[2-[[(2E)-2-(anilinomethylidene)but-3-enyl]-(5-ethyl-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

What is the SMILES notation for fluoro 2-[[4-[2-[[(2E)-2-(anilinomethylidene)but-3-enyl]-(5-ethyl-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

The canonical SMILES for fluoro 2-[[4-[2-[[(2E)-2-(anilinomethylidene)but-3-enyl]-(5-ethyl-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is C=C/C(=C\Nc1ccccc1)CN(CCc1csc(SC(C)(C)C(=O)OF)n1)c1ccc(CC)cn1.

What is the InChIKey of fluoro 2-[[4-[2-[[(2E)-2-(anilinomethylidene)but-3-enyl]-(5-ethyl-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

The InChIKey is HYPLALQWPRGDFI-HEHNFIMWSA-N. The full InChI is InChI=1S/C27H31FN4O2S2/c1-5-20-12-13-24(30-16-20)32(18-21(6-2)17-29-22-10-8-7-9-11-22)15-14-23-19-35-26(31-23)36-27(3,4)25(33)34-28/h6-13,16-17,19,29H,2,5,14-15,18H2,1,3-4H3/b21-17+.

What are the key properties of fluoro 2-[[4-[2-[[(2E)-2-(anilinomethylidene)but-3-enyl]-(5-ethyl-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?

fluoro 2-[[4-[2-[[(2E)-2-(anilinomethylidene)but-3-enyl]-(5-ethyl-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 526.70 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for fluoro 2-[[4-[2-[[(2E)-2-(anilinomethylidene)but-3-enyl]-(5-ethyl-2-pyridinyl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 143570798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).