(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione

C25H26N2O2S — CID 126135673

IUPAC(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
SMILESCCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(Cc3ccccc3)c12
InChIInChI=1S/C25H26N2O2S/c1-4-19-11-8-12-21-20(13-22-24(28)27(14-17(2)3)25(29)30-22)16-26(23(19)21)15-18-9-6-5-7-10-18/h5-13,16-17H,4,14-15H2,1-3H3/b22-13-
InChIKeyGGKDDNHAQZZZSK-XKZIYDEJSA-N
MW418.56 g/mol
LogP5.94
Rot. Bonds6

About (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126135673) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
PubChem CID126135673
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
SMILESCCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(Cc3ccccc3)c12
InChIInChI=1S/C25H26N2O2S/c1-4-19-11-8-12-21-20(13-22-24(28)27(14-17(2)3)25(29)30-22)16-26(23(19)21)15-18-9-6-5-7-10-18/h5-13,16-17H,4,14-15H2,1-3H3/b22-13-
InChIKeyGGKDDNHAQZZZSK-XKZIYDEJSA-N
XLogP5.94
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.94
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-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126152638
(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-bromophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126143476
(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126143723
(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)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126155124
(5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126143217
(5Z)-5-[[1-[(2-chloro-6-fluorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126147141
(5Z)-5-[(1-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 126139555
(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126140767
(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-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126136630

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (CID 126135673) is (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(Cc3ccccc3)c12.
What is the InChIKey of (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is GGKDDNHAQZZZSK-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-4-19-11-8-12-21-20(13-22-24(28)27(14-17(2)3)25(29)30-22)16-26(23(19)21)15-18-9-6-5-7-10-18/h5-13,16-17H,4,14-15H2,1-3H3/b22-13-.
What are the key properties of (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 418.56 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126135673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).