5-fluoro-N-methyl-2-[1-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline

C35H41FN4S — CID 145036135

About 5-fluoro-N-methyl-2-[1-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline

5-fluoro-N-methyl-2-[1-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline (PubChem CID 145036135) has the molecular formula C35H41FN4S and a molecular weight of 568.81 g/mol. Its IUPAC name is 5-fluoro-N-methyl-2-[1-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline.

Molecular Properties

• Compound Name: 5-fluoro-N-methyl-2-[1-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
• PubChem CID: 145036135
• Molecular Formula: C35H41FN4S
• Molecular Weight: 568.81 g/mol
• Exact Mass: 568.30
• IUPAC Name: 5-fluoro-N-methyl-2-[1-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
• SMILES: C=C/C=C(/c1ccc(C)s1)c1nc(C(=C)c2cc(C(/C=C(\C=C)NC(=C)CC(C)C)=C/C)c(F)cc2NC)[nH]c1C
• InChI: InChI=1S/C35H41FN4S/c1-11-14-28(33-16-15-23(7)41-33)34-25(9)39-35(40-34)24(8)29-19-30(31(36)20-32(29)37-10)26(12-2)18-27(13-3)38-22(6)17-21(4)5/h11-16,18-21,37-38H,1,3,6,8,17H2,2,4-5,7,9-10H3,(H,39,40)/b26-12+,27-18+,28-14-
• InChIKey: OUTNTJDUZNTACM-FWRYLURBSA-N
• XLogP: 9.57
• TPSA: 52.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.81
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-2-[1-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline?

The IUPAC name of 5-fluoro-N-methyl-2-[1-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline (CID 145036135) is 5-fluoro-N-methyl-2-[1-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline.

What is the SMILES notation for 5-fluoro-N-methyl-2-[1-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline?

The canonical SMILES for 5-fluoro-N-methyl-2-[1-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline is C=C/C=C(/c1ccc(C)s1)c1nc(C(=C)c2cc(C(/C=C(\C=C)NC(=C)CC(C)C)=C/C)c(F)cc2NC)[nH]c1C.

What is the InChIKey of 5-fluoro-N-methyl-2-[1-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline?

The InChIKey is OUTNTJDUZNTACM-FWRYLURBSA-N. The full InChI is InChI=1S/C35H41FN4S/c1-11-14-28(33-16-15-23(7)41-33)34-25(9)39-35(40-34)24(8)29-19-30(31(36)20-32(29)37-10)26(12-2)18-27(13-3)38-22(6)17-21(4)5/h11-16,18-21,37-38H,1,3,6,8,17H2,2,4-5,7,9-10H3,(H,39,40)/b26-12+,27-18+,28-14-.

What are the key properties of 5-fluoro-N-methyl-2-[1-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline?

5-fluoro-N-methyl-2-[1-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline has a molecular weight of 568.81 g/mol, XLogP of 9.57, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-methyl-2-[1-[5-methyl-4-[(1E)-1-(5-methylthiophen-2-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(4-methylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline is sourced from PubChem (CID 145036135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).