1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-(3,4-dihydroxyphenyl)-1-(4-octoxyanilino)-3-propan-2-yl-1,3-thiazolidin-2-one

C55H65F2N7O7S — CID 140573230

About 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-(3,4-dihydroxyphenyl)-1-(4-octoxyanilino)-3-propan-2-yl-1,3-thiazolidin-2-one

1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-(3,4-dihydroxyphenyl)-1-(4-octoxyanilino)-3-propan-2-yl-1,3-thiazolidin-2-one (PubChem CID 140573230) has the molecular formula C55H65F2N7O7S and a molecular weight of 1006.23 g/mol. Its IUPAC name is 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-(3,4-dihydroxyphenyl)-1-(4-octoxyanilino)-3-propan-2-yl-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-(3,4-dihydroxyphenyl)-1-(4-octoxyanilino)-3-propan-2-yl-1,3-thiazolidin-2-one
• PubChem CID: 140573230
• Molecular Formula: C55H65F2N7O7S
• Molecular Weight: 1006.23 g/mol
• Exact Mass: 1005.46
• IUPAC Name: 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-(3,4-dihydroxyphenyl)-1-(4-octoxyanilino)-3-propan-2-yl-1,3-thiazolidin-2-one
• SMILES: CCCCCCCCOc1ccc(NS2(c3ccc(N4CCN(c5ccc(OC[C@H]6OC[C@](Cn7cncn7)(c7ccc(F)cc7F)O6)cc5)CC4)cc3)CC(c3ccc(O)c(O)c3)N(C(C)C)C2=O)cc1
• InChI: InChI=1S/C55H65F2N7O7S/c1-4-5-6-7-8-9-30-68-45-18-12-42(13-19-45)60-72(34-50(64(39(2)3)54(72)67)40-10-25-51(65)52(66)31-40)47-22-16-44(17-23-47)62-28-26-61(27-29-62)43-14-20-46(21-15-43)69-33-53-70-36-55(71-53,35-63-38-58-37-59-63)48-24-11-41(56)32-49(48)57/h10-25,31-32,37-39,50,53,60,65-66H,4-9,26-30,33-36H2,1-3H3/t50?,53-,55+/m0/s1
• InChIKey: XCIXOKIIJXMMGJ-JLJXEJQRSA-N
• XLogP: 11.16
• TPSA: 146.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.23
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-(3,4-dihydroxyphenyl)-1-(4-octoxyanilino)-3-propan-2-yl-1,3-thiazolidin-2-one?

The IUPAC name of 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-(3,4-dihydroxyphenyl)-1-(4-octoxyanilino)-3-propan-2-yl-1,3-thiazolidin-2-one (CID 140573230) is 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-(3,4-dihydroxyphenyl)-1-(4-octoxyanilino)-3-propan-2-yl-1,3-thiazolidin-2-one.

What is the SMILES notation for 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-(3,4-dihydroxyphenyl)-1-(4-octoxyanilino)-3-propan-2-yl-1,3-thiazolidin-2-one?

The canonical SMILES for 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-(3,4-dihydroxyphenyl)-1-(4-octoxyanilino)-3-propan-2-yl-1,3-thiazolidin-2-one is CCCCCCCCOc1ccc(NS2(c3ccc(N4CCN(c5ccc(OC[C@H]6OC[C@](Cn7cncn7)(c7ccc(F)cc7F)O6)cc5)CC4)cc3)CC(c3ccc(O)c(O)c3)N(C(C)C)C2=O)cc1.

What is the InChIKey of 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-(3,4-dihydroxyphenyl)-1-(4-octoxyanilino)-3-propan-2-yl-1,3-thiazolidin-2-one?

The InChIKey is XCIXOKIIJXMMGJ-JLJXEJQRSA-N. The full InChI is InChI=1S/C55H65F2N7O7S/c1-4-5-6-7-8-9-30-68-45-18-12-42(13-19-45)60-72(34-50(64(39(2)3)54(72)67)40-10-25-51(65)52(66)31-40)47-22-16-44(17-23-47)62-28-26-61(27-29-62)43-14-20-46(21-15-43)69-33-53-70-36-55(71-53,35-63-38-58-37-59-63)48-24-11-41(56)32-49(48)57/h10-25,31-32,37-39,50,53,60,65-66H,4-9,26-30,33-36H2,1-3H3/t50?,53-,55+/m0/s1.

What are the key properties of 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-(3,4-dihydroxyphenyl)-1-(4-octoxyanilino)-3-propan-2-yl-1,3-thiazolidin-2-one?

1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-(3,4-dihydroxyphenyl)-1-(4-octoxyanilino)-3-propan-2-yl-1,3-thiazolidin-2-one has a molecular weight of 1006.23 g/mol, XLogP of 11.16, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[[(2S,4R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-4-(3,4-dihydroxyphenyl)-1-(4-octoxyanilino)-3-propan-2-yl-1,3-thiazolidin-2-one is sourced from PubChem (CID 140573230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).