acetylene;(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[(E)-prop-1-enyl]-1,3-thiazolidin-4-one;N-cyclopentylbut-3-enamide

C26H35FN4O2S — CID 143468125

About acetylene;(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[(E)-prop-1-enyl]-1,3-thiazolidin-4-one;N-cyclopentylbut-3-enamide

acetylene;(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[(E)-prop-1-enyl]-1,3-thiazolidin-4-one;N-cyclopentylbut-3-enamide (PubChem CID 143468125) has the molecular formula C26H35FN4O2S and a molecular weight of 486.66 g/mol. Its IUPAC name is acetylene;(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[(E)-prop-1-enyl]-1,3-thiazolidin-4-one;N-cyclopentylbut-3-enamide.

Molecular Properties

• Compound Name: acetylene;(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[(E)-prop-1-enyl]-1,3-thiazolidin-4-one;N-cyclopentylbut-3-enamide
• PubChem CID: 143468125
• Molecular Formula: C26H35FN4O2S
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.25
• IUPAC Name: acetylene;(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[(E)-prop-1-enyl]-1,3-thiazolidin-4-one;N-cyclopentylbut-3-enamide
• SMILES: C#C.C/C=C/C1(C)S/C(=N/[C@](C)(N)c2ccc(F)cc2)NC1=O.C=CCC(=O)NC1CCCC1
• InChI: InChI=1S/C15H18FN3OS.C9H15NO.C2H2/c1-4-9-14(2)12(20)18-13(21-14)19-15(3,17)10-5-7-11(16)8-6-10;1-2-5-9(11)10-8-6-3-4-7-8;1-2/h4-9H,17H2,1-3H3,(H,18,19,20);2,8H,1,3-7H2,(H,10,11);1-2H/b9-4+;;/t14?,15-;;/m0../s1
• InChIKey: GLSGWXCEYROHDZ-WPIXNCGMSA-N
• XLogP: 4.38
• TPSA: 96.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[(E)-prop-1-enyl]-1,3-thiazolidin-4-one;N-cyclopentylbut-3-enamide?

The IUPAC name of acetylene;(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[(E)-prop-1-enyl]-1,3-thiazolidin-4-one;N-cyclopentylbut-3-enamide (CID 143468125) is acetylene;(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[(E)-prop-1-enyl]-1,3-thiazolidin-4-one;N-cyclopentylbut-3-enamide.

What is the SMILES notation for acetylene;(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[(E)-prop-1-enyl]-1,3-thiazolidin-4-one;N-cyclopentylbut-3-enamide?

The canonical SMILES for acetylene;(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[(E)-prop-1-enyl]-1,3-thiazolidin-4-one;N-cyclopentylbut-3-enamide is C#C.C/C=C/C1(C)S/C(=N/[C@](C)(N)c2ccc(F)cc2)NC1=O.C=CCC(=O)NC1CCCC1.

What is the InChIKey of acetylene;(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[(E)-prop-1-enyl]-1,3-thiazolidin-4-one;N-cyclopentylbut-3-enamide?

The InChIKey is GLSGWXCEYROHDZ-WPIXNCGMSA-N. The full InChI is InChI=1S/C15H18FN3OS.C9H15NO.C2H2/c1-4-9-14(2)12(20)18-13(21-14)19-15(3,17)10-5-7-11(16)8-6-10;1-2-5-9(11)10-8-6-3-4-7-8;1-2/h4-9H,17H2,1-3H3,(H,18,19,20);2,8H,1,3-7H2,(H,10,11);1-2H/b9-4+;;/t14?,15-;;/m0../s1.

What are the key properties of acetylene;(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[(E)-prop-1-enyl]-1,3-thiazolidin-4-one;N-cyclopentylbut-3-enamide?

acetylene;(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[(E)-prop-1-enyl]-1,3-thiazolidin-4-one;N-cyclopentylbut-3-enamide has a molecular weight of 486.66 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;(2E)-2-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-[(E)-prop-1-enyl]-1,3-thiazolidin-4-one;N-cyclopentylbut-3-enamide is sourced from PubChem (CID 143468125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).