4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

C138H100F22N24O21S6 — CID 160700265

IUPAC4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCCOc1cc(/C=C2\SC(N3CC(C(=O)O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.COc1cc(/C=C2\SC(N3CCNC(=O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.N#Cc1ccc(Oc2ccc(/C=C3\S/C(=N/CCCN4CCCC4=O)NC3=O)cc2F)c(C(F)(F)F)c1.N#Cc1ccc(Oc2ccc(/C=C3\S/C(=N/CCn4cncn4)NC3=O)cc2F)c(C(F)(F)F)c1.N#Cc1ccc(Oc2ccc(/C=C3\SC(N(CCO)CCO)=NC3=O)cc2F)c(C(F)(F)F)c1.N#Cc1ccc(Oc2ccc(/C=C3\SC(N4CCNC(=O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C25H20F4N4O3S.C24H18F3N3O5S.C23H17F3N4O4S.C22H14F4N6O2S.C22H14F4N4O3S.C22H17F4N3O4S/c26-18-12-15(4-7-20(18)36-19-6-5-16(14-30)11-17(19)25(27,28)29)13-21-23(35)32-24(37-21)31-8-2-10-33-9-1-3-22(33)34;1-2-34-19-8-13(9-20-21(31)29-23(36-20)30-11-15(12-30)22(32)33)3-6-18(19)35-17-5-4-14(10-28)7-16(17)24(25,26)27;1-33-18-9-13(10-19-21(32)29-22(35-19)30-7-6-28-20(31)12-30)2-5-17(18)34-16-4-3-14(11-27)8-15(16)23(24,25)26;23-16-8-13(9-19-20(33)31-21(35-19)29-5-6-32-12-28-11-30-32)1-4-18(16)34-17-3-2-14(10-27)7-15(17)22(24,25)26;23-15-8-12(9-18-20(32)29-21(34-18)30-6-5-28-19(31)11-30)1-4-17(15)33-16-3-2-13(10-27)7-14(16)22(24,25)26;23-16-10-13(11-19-20(32)28-21(34-19)29(5-7-30)6-8-31)1-4-18(16)33-17-3-2-14(12-27)9-15(17)22(24,25)26/h4-7,11-13H,1-3,8-10H2,(H,31,32,35);3-9,15H,2,11-12H2,1H3,(H,32,33);2-5,8-10H,6-7,12H2,1H3,(H,28,31);1-4,7-9,11-12H,5-6H2,(H,29,31,33);1-4,7-9H,5-6,11H2,(H,28,31);1-4,9-11,30-31H,5-8H2/b21-13-;20-9-;19-10-;19-9-;18-9-;19-11-
InChIKeyRQNHYOJWIGLFBM-XCGXWCLOSA-N
MW3040.82 g/mol
LogP25.65
Rot. Bonds33

About 4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile

4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 160700265) has the molecular formula C138H100F22N24O21S6 and a molecular weight of 3040.82 g/mol. Its IUPAC name is 4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID160700265
Molecular FormulaC138H100F22N24O21S6
Molecular Weight3040.82 g/mol
Exact Mass3038.55
IUPAC Name4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile
SMILESCCOc1cc(/C=C2\SC(N3CC(C(=O)O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.COc1cc(/C=C2\SC(N3CCNC(=O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.N#Cc1ccc(Oc2ccc(/C=C3\S/C(=N/CCCN4CCCC4=O)NC3=O)cc2F)c(C(F)(F)F)c1.N#Cc1ccc(Oc2ccc(/C=C3\S/C(=N/CCn4cncn4)NC3=O)cc2F)c(C(F)(F)F)c1.N#Cc1ccc(Oc2ccc(/C=C3\SC(N(CCO)CCO)=NC3=O)cc2F)c(C(F)(F)F)c1.N#Cc1ccc(Oc2ccc(/C=C3\SC(N4CCNC(=O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C25H20F4N4O3S.C24H18F3N3O5S.C23H17F3N4O4S.C22H14F4N6O2S.C22H14F4N4O3S.C22H17F4N3O4S/c26-18-12-15(4-7-20(18)36-19-6-5-16(14-30)11-17(19)25(27,28)29)13-21-23(35)32-24(37-21)31-8-2-10-33-9-1-3-22(33)34;1-2-34-19-8-13(9-20-21(31)29-23(36-20)30-11-15(12-30)22(32)33)3-6-18(19)35-17-5-4-14(10-28)7-16(17)24(25,26)27;1-33-18-9-13(10-19-21(32)29-22(35-19)30-7-6-28-20(31)12-30)2-5-17(18)34-16-4-3-14(11-27)8-15(16)23(24,25)26;23-16-8-13(9-19-20(33)31-21(35-19)29-5-6-32-12-28-11-30-32)1-4-18(16)34-17-3-2-14(10-27)7-15(17)22(24,25)26;23-15-8-12(9-18-20(32)29-21(34-18)30-6-5-28-19(31)11-30)1-4-17(15)33-16-3-2-13(10-27)7-14(16)22(24,25)26;23-16-10-13(11-19-20(32)28-21(34-19)29(5-7-30)6-8-31)1-4-18(16)33-17-3-2-14(12-27)9-15(17)22(24,25)26/h4-7,11-13H,1-3,8-10H2,(H,31,32,35);3-9,15H,2,11-12H2,1H3,(H,32,33);2-5,8-10H,6-7,12H2,1H3,(H,28,31);1-4,7-9,11-12H,5-6H2,(H,29,31,33);1-4,7-9H,5-6,11H2,(H,28,31);1-4,9-11,30-31H,5-8H2/b21-13-;20-9-;19-10-;19-9-;18-9-;19-11-
InChIKeyRQNHYOJWIGLFBM-XCGXWCLOSA-N
XLogP25.65
TPSA617.16 Ų
H-Bond Donors7
H-Bond Acceptors41
Rotatable Bonds33
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003040.82
LogP ≤ 525.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile (CID 160700265) is 4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is CCOc1cc(/C=C2\SC(N3CC(C(=O)O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.COc1cc(/C=C2\SC(N3CCNC(=O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.N#Cc1ccc(Oc2ccc(/C=C3\S/C(=N/CCCN4CCCC4=O)NC3=O)cc2F)c(C(F)(F)F)c1.N#Cc1ccc(Oc2ccc(/C=C3\S/C(=N/CCn4cncn4)NC3=O)cc2F)c(C(F)(F)F)c1.N#Cc1ccc(Oc2ccc(/C=C3\SC(N(CCO)CCO)=NC3=O)cc2F)c(C(F)(F)F)c1.N#Cc1ccc(Oc2ccc(/C=C3\SC(N4CCNC(=O)C4)=NC3=O)cc2F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is RQNHYOJWIGLFBM-XCGXWCLOSA-N. The full InChI is InChI=1S/C25H20F4N4O3S.C24H18F3N3O5S.C23H17F3N4O4S.C22H14F4N6O2S.C22H14F4N4O3S.C22H17F4N3O4S/c26-18-12-15(4-7-20(18)36-19-6-5-16(14-30)11-17(19)25(27,28)29)13-21-23(35)32-24(37-21)31-8-2-10-33-9-1-3-22(33)34;1-2-34-19-8-13(9-20-21(31)29-23(36-20)30-11-15(12-30)22(32)33)3-6-18(19)35-17-5-4-14(10-28)7-16(17)24(25,26)27;1-33-18-9-13(10-19-21(32)29-22(35-19)30-7-6-28-20(31)12-30)2-5-17(18)34-16-4-3-14(11-27)8-15(16)23(24,25)26;23-16-8-13(9-19-20(33)31-21(35-19)29-5-6-32-12-28-11-30-32)1-4-18(16)34-17-3-2-14(10-27)7-15(17)22(24,25)26;23-15-8-12(9-18-20(32)29-21(34-18)30-6-5-28-19(31)11-30)1-4-17(15)33-16-3-2-13(10-27)7-14(16)22(24,25)26;23-16-10-13(11-19-20(32)28-21(34-19)29(5-7-30)6-8-31)1-4-18(16)33-17-3-2-14(12-27)9-15(17)22(24,25)26/h4-7,11-13H,1-3,8-10H2,(H,31,32,35);3-9,15H,2,11-12H2,1H3,(H,32,33);2-5,8-10H,6-7,12H2,1H3,(H,28,31);1-4,7-9,11-12H,5-6H2,(H,29,31,33);1-4,7-9H,5-6,11H2,(H,28,31);1-4,9-11,30-31H,5-8H2/b21-13-;20-9-;19-10-;19-9-;18-9-;19-11-.
What are the key properties of 4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 3040.82 g/mol, XLogP of 25.65, 33 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-[2-[bis(2-hydroxyethyl)amino]-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-fluorophenoxy]-3-(trifluoromethyl)benzonitrile;1-[(5Z)-5-[[4-[4-cyano-2-(trifluoromethyl)phenoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carboxylic acid;4-[2-fluoro-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-fluoro-4-[(Z)-[4-oxo-2-[2-(1,2,4-triazol-1-yl)ethylimino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile;4-[2-methoxy-4-[(Z)-[4-oxo-2-(3-oxopiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 160700265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).