(5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

C29H24ClFN2O2S — CID 126147141

IUPAC(5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
SMILESCCc1cccc2c(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)cn(Cc3c(F)cccc3Cl)c12
InChIInChI=1S/C29H24ClFN2O2S/c1-2-20-10-6-11-22-21(17-32(27(20)22)18-23-24(30)12-7-13-25(23)31)16-26-28(34)33(29(35)36-26)15-14-19-8-4-3-5-9-19/h3-13,16-17H,2,14-15,18H2,1H3/b26-16-
InChIKeySUUUEHCLEPWTAW-QQXSKIMKSA-N
MW519.04 g/mol
LogP7.32
Rot. Bonds7

About (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126147141) has the molecular formula C29H24ClFN2O2S and a molecular weight of 519.04 g/mol. Its IUPAC name is (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID126147141
Molecular FormulaC29H24ClFN2O2S
Molecular Weight519.04 g/mol
Exact Mass518.12
IUPAC Name(5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
SMILESCCc1cccc2c(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)cn(Cc3c(F)cccc3Cl)c12
InChIInChI=1S/C29H24ClFN2O2S/c1-2-20-10-6-11-22-21(17-32(27(20)22)18-23-24(30)12-7-13-25(23)31)16-26-28(34)33(29(35)36-26)15-14-19-8-4-3-5-9-19/h3-13,16-17H,2,14-15,18H2,1H3/b26-16-
InChIKeySUUUEHCLEPWTAW-QQXSKIMKSA-N
XLogP7.32
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.04
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126138547
(5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126129788
(5Z)-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126132002
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126153283
(5Z)-3-benzyl-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126145138
(5Z)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126155124
(5Z)-5-[[1-[(2,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126140241
(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 126135673
3-[(2-chloro-6-fluorophenyl)methyl]-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 5079261
(5Z)-5-[[1-[(4-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126143476
(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126364075
(5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126139551

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione (CID 126147141) is (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is CCc1cccc2c(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)cn(Cc3c(F)cccc3Cl)c12.
What is the InChIKey of (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is SUUUEHCLEPWTAW-QQXSKIMKSA-N. The full InChI is InChI=1S/C29H24ClFN2O2S/c1-2-20-10-6-11-22-21(17-32(27(20)22)18-23-24(30)12-7-13-25(23)31)16-26-28(34)33(29(35)36-26)15-14-19-8-4-3-5-9-19/h3-13,16-17H,2,14-15,18H2,1H3/b26-16-.
What are the key properties of (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 519.04 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126147141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).