(5E)-5-[(4Z)-4-[3-chloro-4-[2-[2-(3,4-difluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]-4-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethylamino]phenyl]butylidene]-1,3-thiazolidine-2,4-dione

C58H43ClF3N5O9S2 — CID 143044566

IUPAC(5E)-5-[(4Z)-4-[3-chloro-4-[2-[2-(3,4-difluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]-4-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethylamino]phenyl]butylidene]-1,3-thiazolidine-2,4-dione
SMILESCn1c(-c2ccc(F)cc2)c(OCCNc2ccc(/C(CC/C(=C3/SC(=O)NC3=O)c3ccc(OCCOc4c(-c5ccc(F)c(F)c5)n(C)c5ccccc5c4=O)c(Cl)c3)=C3/SC(=O)NC3=O)cc2)c(=O)c2ccccc21
InChIInChI=1S/C58H43ClF3N5O9S2/c1-66-44-9-5-3-7-39(44)49(68)51(47(66)32-11-17-35(60)18-12-32)75-26-25-63-36-19-13-31(14-20-36)37(53-55(70)64-57(72)77-53)21-22-38(54-56(71)65-58(73)78-54)33-16-24-46(41(59)29-33)74-27-28-76-52-48(34-15-23-42(61)43(62)30-34)67(2)45-10-6-4-8-40(45)50(52)69/h3-20,23-24,29-30,63H,21-22,25-28H2,1-2H3,(H,64,70,72)(H,65,71,73)/b53-37+,54-38-
InChIKeyWIXAYTIPFWDMBY-GCKRKHDCSA-N
MW1110.59 g/mol
LogP11.61
Rot. Bonds17

About (5E)-5-[(4Z)-4-[3-chloro-4-[2-[2-(3,4-difluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]-4-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethylamino]phenyl]butylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[(4Z)-4-[3-chloro-4-[2-[2-(3,4-difluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]-4-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethylamino]phenyl]butylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 143044566) has the molecular formula C58H43ClF3N5O9S2 and a molecular weight of 1110.59 g/mol. Its IUPAC name is (5E)-5-[(4Z)-4-[3-chloro-4-[2-[2-(3,4-difluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]-4-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethylamino]phenyl]butylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(4Z)-4-[3-chloro-4-[2-[2-(3,4-difluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]-4-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethylamino]phenyl]butylidene]-1,3-thiazolidine-2,4-dione
PubChem CID143044566
Molecular FormulaC58H43ClF3N5O9S2
Molecular Weight1110.59 g/mol
Exact Mass1109.21
IUPAC Name(5E)-5-[(4Z)-4-[3-chloro-4-[2-[2-(3,4-difluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]-4-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethylamino]phenyl]butylidene]-1,3-thiazolidine-2,4-dione
SMILESCn1c(-c2ccc(F)cc2)c(OCCNc2ccc(/C(CC/C(=C3/SC(=O)NC3=O)c3ccc(OCCOc4c(-c5ccc(F)c(F)c5)n(C)c5ccccc5c4=O)c(Cl)c3)=C3/SC(=O)NC3=O)cc2)c(=O)c2ccccc21
InChIInChI=1S/C58H43ClF3N5O9S2/c1-66-44-9-5-3-7-39(44)49(68)51(47(66)32-11-17-35(60)18-12-32)75-26-25-63-36-19-13-31(14-20-36)37(53-55(70)64-57(72)77-53)21-22-38(54-56(71)65-58(73)78-54)33-16-24-46(41(59)29-33)74-27-28-76-52-48(34-15-23-42(61)43(62)30-34)67(2)45-10-6-4-8-40(45)50(52)69/h3-20,23-24,29-30,63H,21-22,25-28H2,1-2H3,(H,64,70,72)(H,65,71,73)/b53-37+,54-38-
InChIKeyWIXAYTIPFWDMBY-GCKRKHDCSA-N
XLogP11.61
TPSA176.06 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.59
LogP ≤ 511.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5E)-5-[(4Z)-4-[3-chloro-4-[2-[2-(3,4-difluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]-4-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethylamino]phenyl]butylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4Z)-4-[3-chloro-4-[2-[2-(3,4-difluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]-4-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethylamino]phenyl]butylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(4Z)-4-[3-chloro-4-[2-[2-(3,4-difluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]-4-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethylamino]phenyl]butylidene]-1,3-thiazolidine-2,4-dione (CID 143044566) is (5E)-5-[(4Z)-4-[3-chloro-4-[2-[2-(3,4-difluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]-4-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethylamino]phenyl]butylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(4Z)-4-[3-chloro-4-[2-[2-(3,4-difluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]-4-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethylamino]phenyl]butylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(4Z)-4-[3-chloro-4-[2-[2-(3,4-difluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]-4-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethylamino]phenyl]butylidene]-1,3-thiazolidine-2,4-dione is Cn1c(-c2ccc(F)cc2)c(OCCNc2ccc(/C(CC/C(=C3/SC(=O)NC3=O)c3ccc(OCCOc4c(-c5ccc(F)c(F)c5)n(C)c5ccccc5c4=O)c(Cl)c3)=C3/SC(=O)NC3=O)cc2)c(=O)c2ccccc21.
What is the InChIKey of (5E)-5-[(4Z)-4-[3-chloro-4-[2-[2-(3,4-difluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]-4-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethylamino]phenyl]butylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WIXAYTIPFWDMBY-GCKRKHDCSA-N. The full InChI is InChI=1S/C58H43ClF3N5O9S2/c1-66-44-9-5-3-7-39(44)49(68)51(47(66)32-11-17-35(60)18-12-32)75-26-25-63-36-19-13-31(14-20-36)37(53-55(70)64-57(72)77-53)21-22-38(54-56(71)65-58(73)78-54)33-16-24-46(41(59)29-33)74-27-28-76-52-48(34-15-23-42(61)43(62)30-34)67(2)45-10-6-4-8-40(45)50(52)69/h3-20,23-24,29-30,63H,21-22,25-28H2,1-2H3,(H,64,70,72)(H,65,71,73)/b53-37+,54-38-.
What are the key properties of (5E)-5-[(4Z)-4-[3-chloro-4-[2-[2-(3,4-difluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]-4-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethylamino]phenyl]butylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(4Z)-4-[3-chloro-4-[2-[2-(3,4-difluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]-4-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethylamino]phenyl]butylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 1110.59 g/mol, XLogP of 11.61, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4Z)-4-[3-chloro-4-[2-[2-(3,4-difluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]-4-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-1-[4-[2-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethylamino]phenyl]butylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 143044566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).