(5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5Z)-5-[1-[3-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]thiolane-2,4-dione;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethylamino]phenyl]ethylidene]thiolane-2,4-dione;(5E)-5-[1-[3-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one

C174H139ClF6N8O28S9 — CID 160523361

IUPAC(5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5Z)-5-[1-[3-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]thiolane-2,4-dione;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethylamino]phenyl]ethylidene]thiolane-2,4-dione;(5E)-5-[1-[3-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one
SMILESC/C(=C1/SC(=O)CC1=O)c1ccc(NCCOc2c(-c3cccs3)oc3ccc(F)cc3c2=O)cc1.C/C(=C1/SC(=O)CC1=O)c1ccc(OCCOc2c(-c3cccs3)oc3ccc(F)cc3c2=O)cc1.C=c1[nH]c(=O)/c(=C(/C)c2ccc(OCCCOc3c(-c4ccc(F)cc4)n(C)c4ccccc4c3=O)c(Cl)c2)s1.C=c1[nH]c(=O)/c(=C(/C)c2ccc(OCCCOc3c(-c4ccc(F)cc4)n(C)c4ccccc4c3=O)cc2)s1.C=c1[nH]c(=O)/c(=C(/C)c2cccc(OCCCOc3c(-c4ccc(F)cc4)n(C)c4ccccc4c3=O)c2)s1.C=c1[nH]c(=O)s/c1=C(/C)c1cccc(OCCOc2c(-c3cccs3)oc3ccc(F)cc3c2=O)c1
InChIInChI=1S/C31H26ClFN2O4S.2C31H27FN2O4S.2C27H20FNO5S2.C27H19FO6S2/c1-18(30-31(37)34-19(2)40-30)21-11-14-26(24(32)17-21)38-15-6-16-39-29-27(20-9-12-22(33)13-10-20)35(3)25-8-5-4-7-23(25)28(29)36;1-19(30-31(36)33-20(2)39-30)22-8-6-9-24(18-22)37-16-7-17-38-29-27(21-12-14-23(32)15-13-21)34(3)26-11-5-4-10-25(26)28(29)35;1-19(30-31(36)33-20(2)39-30)21-11-15-24(16-12-21)37-17-6-18-38-29-27(22-9-13-23(32)14-10-22)34(3)26-8-5-4-7-25(26)28(29)35;1-15(26-16(2)29-27(31)36-26)17-5-3-6-19(13-17)32-10-11-33-25-23(30)20-14-18(28)8-9-21(20)34-24(25)22-7-4-12-35-22;1-15(27-20(30)14-23(31)36-27)16-4-7-18(8-5-16)29-10-11-33-26-24(32)19-13-17(28)6-9-21(19)34-25(26)22-3-2-12-35-22;1-15(27-20(29)14-23(30)36-27)16-4-7-18(8-5-16)32-10-11-33-26-24(31)19-13-17(28)6-9-21(19)34-25(26)22-3-2-12-35-22/h4-5,7-14,17H,2,6,15-16H2,1,3H3,(H,34,37);4-6,8-15,18H,2,7,16-17H2,1,3H3,(H,33,36);4-5,7-16H,2,6,17-18H2,1,3H3,(H,33,36);3-9,12-14H,2,10-11H2,1H3,(H,29,31);2-9,12-13,29H,10-11,14H2,1H3;2-9,12-13H,10-11,14H2,1H3/b30-18+;2*30-19+;26-15-;2*27-15-
InChIKeyQUOQEJIXZZLWAN-BGLMYCODSA-N
MW3228.10 g/mol
LogP31.06
Rot. Bonds45

About (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5Z)-5-[1-[3-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]thiolane-2,4-dione;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethylamino]phenyl]ethylidene]thiolane-2,4-dione;(5E)-5-[1-[3-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one

(5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5Z)-5-[1-[3-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]thiolane-2,4-dione;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethylamino]phenyl]ethylidene]thiolane-2,4-dione;(5E)-5-[1-[3-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one (PubChem CID 160523361) has the molecular formula C174H139ClF6N8O28S9 and a molecular weight of 3228.10 g/mol. Its IUPAC name is (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5Z)-5-[1-[3-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]thiolane-2,4-dione;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethylamino]phenyl]ethylidene]thiolane-2,4-dione;(5E)-5-[1-[3-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5Z)-5-[1-[3-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]thiolane-2,4-dione;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethylamino]phenyl]ethylidene]thiolane-2,4-dione;(5E)-5-[1-[3-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one
PubChem CID160523361
Molecular FormulaC174H139ClF6N8O28S9
Molecular Weight3228.10 g/mol
Exact Mass3224.68
IUPAC Name(5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5Z)-5-[1-[3-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]thiolane-2,4-dione;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethylamino]phenyl]ethylidene]thiolane-2,4-dione;(5E)-5-[1-[3-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one
SMILESC/C(=C1/SC(=O)CC1=O)c1ccc(NCCOc2c(-c3cccs3)oc3ccc(F)cc3c2=O)cc1.C/C(=C1/SC(=O)CC1=O)c1ccc(OCCOc2c(-c3cccs3)oc3ccc(F)cc3c2=O)cc1.C=c1[nH]c(=O)/c(=C(/C)c2ccc(OCCCOc3c(-c4ccc(F)cc4)n(C)c4ccccc4c3=O)c(Cl)c2)s1.C=c1[nH]c(=O)/c(=C(/C)c2ccc(OCCCOc3c(-c4ccc(F)cc4)n(C)c4ccccc4c3=O)cc2)s1.C=c1[nH]c(=O)/c(=C(/C)c2cccc(OCCCOc3c(-c4ccc(F)cc4)n(C)c4ccccc4c3=O)c2)s1.C=c1[nH]c(=O)s/c1=C(/C)c1cccc(OCCOc2c(-c3cccs3)oc3ccc(F)cc3c2=O)c1
InChIInChI=1S/C31H26ClFN2O4S.2C31H27FN2O4S.2C27H20FNO5S2.C27H19FO6S2/c1-18(30-31(37)34-19(2)40-30)21-11-14-26(24(32)17-21)38-15-6-16-39-29-27(20-9-12-22(33)13-10-20)35(3)25-8-5-4-7-23(25)28(29)36;1-19(30-31(36)33-20(2)39-30)22-8-6-9-24(18-22)37-16-7-17-38-29-27(21-12-14-23(32)15-13-21)34(3)26-11-5-4-10-25(26)28(29)35;1-19(30-31(36)33-20(2)39-30)21-11-15-24(16-12-21)37-17-6-18-38-29-27(22-9-13-23(32)14-10-22)34(3)26-8-5-4-7-25(26)28(29)35;1-15(26-16(2)29-27(31)36-26)17-5-3-6-19(13-17)32-10-11-33-25-23(30)20-14-18(28)8-9-21(20)34-24(25)22-7-4-12-35-22;1-15(27-20(30)14-23(31)36-27)16-4-7-18(8-5-16)29-10-11-33-26-24(32)19-13-17(28)6-9-21(19)34-25(26)22-3-2-12-35-22;1-15(27-20(29)14-23(30)36-27)16-4-7-18(8-5-16)32-10-11-33-26-24(31)19-13-17(28)6-9-21(19)34-25(26)22-3-2-12-35-22/h4-5,7-14,17H,2,6,15-16H2,1,3H3,(H,34,37);4-6,8-15,18H,2,7,16-17H2,1,3H3,(H,33,36);4-5,7-16H,2,6,17-18H2,1,3H3,(H,33,36);3-9,12-14H,2,10-11H2,1H3,(H,29,31);2-9,12-13,29H,10-11,14H2,1H3;2-9,12-13H,10-11,14H2,1H3/b30-18+;2*30-19+;26-15-;2*27-15-
InChIKeyQUOQEJIXZZLWAN-BGLMYCODSA-N
XLogP31.06
TPSA469.91 Ų
H-Bond Donors5
H-Bond Acceptors41
Rotatable Bonds45
Heavy Atoms226
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003228.10
LogP ≤ 531.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5Z)-5-[1-[3-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]thiolane-2,4-dione;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethylamino]phenyl]ethylidene]thiolane-2,4-dione;(5E)-5-[1-[3-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5Z)-5-[1-[3-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]thiolane-2,4-dione;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethylamino]phenyl]ethylidene]thiolane-2,4-dione;(5E)-5-[1-[3-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5Z)-5-[1-[3-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]thiolane-2,4-dione;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethylamino]phenyl]ethylidene]thiolane-2,4-dione;(5E)-5-[1-[3-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one (CID 160523361) is (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5Z)-5-[1-[3-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]thiolane-2,4-dione;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethylamino]phenyl]ethylidene]thiolane-2,4-dione;(5E)-5-[1-[3-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5Z)-5-[1-[3-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]thiolane-2,4-dione;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethylamino]phenyl]ethylidene]thiolane-2,4-dione;(5E)-5-[1-[3-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5Z)-5-[1-[3-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]thiolane-2,4-dione;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethylamino]phenyl]ethylidene]thiolane-2,4-dione;(5E)-5-[1-[3-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one is C/C(=C1/SC(=O)CC1=O)c1ccc(NCCOc2c(-c3cccs3)oc3ccc(F)cc3c2=O)cc1.C/C(=C1/SC(=O)CC1=O)c1ccc(OCCOc2c(-c3cccs3)oc3ccc(F)cc3c2=O)cc1.C=c1[nH]c(=O)/c(=C(/C)c2ccc(OCCCOc3c(-c4ccc(F)cc4)n(C)c4ccccc4c3=O)c(Cl)c2)s1.C=c1[nH]c(=O)/c(=C(/C)c2ccc(OCCCOc3c(-c4ccc(F)cc4)n(C)c4ccccc4c3=O)cc2)s1.C=c1[nH]c(=O)/c(=C(/C)c2cccc(OCCCOc3c(-c4ccc(F)cc4)n(C)c4ccccc4c3=O)c2)s1.C=c1[nH]c(=O)s/c1=C(/C)c1cccc(OCCOc2c(-c3cccs3)oc3ccc(F)cc3c2=O)c1.
What is the InChIKey of (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5Z)-5-[1-[3-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]thiolane-2,4-dione;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethylamino]phenyl]ethylidene]thiolane-2,4-dione;(5E)-5-[1-[3-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one?
The InChIKey is QUOQEJIXZZLWAN-BGLMYCODSA-N. The full InChI is InChI=1S/C31H26ClFN2O4S.2C31H27FN2O4S.2C27H20FNO5S2.C27H19FO6S2/c1-18(30-31(37)34-19(2)40-30)21-11-14-26(24(32)17-21)38-15-6-16-39-29-27(20-9-12-22(33)13-10-20)35(3)25-8-5-4-7-23(25)28(29)36;1-19(30-31(36)33-20(2)39-30)22-8-6-9-24(18-22)37-16-7-17-38-29-27(21-12-14-23(32)15-13-21)34(3)26-11-5-4-10-25(26)28(29)35;1-19(30-31(36)33-20(2)39-30)21-11-15-24(16-12-21)37-17-6-18-38-29-27(22-9-13-23(32)14-10-22)34(3)26-8-5-4-7-25(26)28(29)35;1-15(26-16(2)29-27(31)36-26)17-5-3-6-19(13-17)32-10-11-33-25-23(30)20-14-18(28)8-9-21(20)34-24(25)22-7-4-12-35-22;1-15(27-20(30)14-23(31)36-27)16-4-7-18(8-5-16)29-10-11-33-26-24(32)19-13-17(28)6-9-21(19)34-25(26)22-3-2-12-35-22;1-15(27-20(29)14-23(30)36-27)16-4-7-18(8-5-16)32-10-11-33-26-24(31)19-13-17(28)6-9-21(19)34-25(26)22-3-2-12-35-22/h4-5,7-14,17H,2,6,15-16H2,1,3H3,(H,34,37);4-6,8-15,18H,2,7,16-17H2,1,3H3,(H,33,36);4-5,7-16H,2,6,17-18H2,1,3H3,(H,33,36);3-9,12-14H,2,10-11H2,1H3,(H,29,31);2-9,12-13,29H,10-11,14H2,1H3;2-9,12-13H,10-11,14H2,1H3/b30-18+;2*30-19+;26-15-;2*27-15-.
What are the key properties of (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5Z)-5-[1-[3-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]thiolane-2,4-dione;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethylamino]phenyl]ethylidene]thiolane-2,4-dione;(5E)-5-[1-[3-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one?
(5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5Z)-5-[1-[3-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]thiolane-2,4-dione;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethylamino]phenyl]ethylidene]thiolane-2,4-dione;(5E)-5-[1-[3-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one has a molecular weight of 3228.10 g/mol, XLogP of 31.06, 45 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5Z)-5-[1-[3-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethoxy]phenyl]ethylidene]thiolane-2,4-dione;(5Z)-5-[1-[4-[2-(6-fluoro-4-oxo-2-thiophen-2-ylchromen-3-yl)oxyethylamino]phenyl]ethylidene]thiolane-2,4-dione;(5E)-5-[1-[3-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one;(5E)-5-[1-[4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-methylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 160523361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).