(5Z)-5-[[1-(2-phenyl-2-phenylmethoxyethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C27H22N2O3S — CID 18973288

IUPAC(5Z)-5-[[1-(2-phenyl-2-phenylmethoxyethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cccc3c2ccn3CC(OCc2ccccc2)c2ccccc2)S1
InChIInChI=1S/C27H22N2O3S/c30-26-25(33-27(31)28-26)16-21-12-7-13-23-22(21)14-15-29(23)17-24(20-10-5-2-6-11-20)32-18-19-8-3-1-4-9-19/h1-16,24H,17-18H2,(H,28,30,31)/b25-16-
InChIKeyRCXLTQXEBHUVKL-XYGWBWBKSA-N
MW454.55 g/mol
LogP5.92
Rot. Bonds7

About (5Z)-5-[[1-(2-phenyl-2-phenylmethoxyethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-(2-phenyl-2-phenylmethoxyethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18973288) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is (5Z)-5-[[1-(2-phenyl-2-phenylmethoxyethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-(2-phenyl-2-phenylmethoxyethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18973288
Molecular FormulaC27H22N2O3S
Molecular Weight454.55 g/mol
Exact Mass454.14
IUPAC Name(5Z)-5-[[1-(2-phenyl-2-phenylmethoxyethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cccc3c2ccn3CC(OCc2ccccc2)c2ccccc2)S1
InChIInChI=1S/C27H22N2O3S/c30-26-25(33-27(31)28-26)16-21-12-7-13-23-22(21)14-15-29(23)17-24(20-10-5-2-6-11-20)32-18-19-8-3-1-4-9-19/h1-16,24H,17-18H2,(H,28,30,31)/b25-16-
InChIKeyRCXLTQXEBHUVKL-XYGWBWBKSA-N
XLogP5.92
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(2-phenyl-2-phenylmethoxyethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-(2-phenyl-2-phenylmethoxyethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 18973288) is (5Z)-5-[[1-(2-phenyl-2-phenylmethoxyethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-(2-phenyl-2-phenylmethoxyethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-(2-phenyl-2-phenylmethoxyethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2cccc3c2ccn3CC(OCc2ccccc2)c2ccccc2)S1.
What is the InChIKey of (5Z)-5-[[1-(2-phenyl-2-phenylmethoxyethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RCXLTQXEBHUVKL-XYGWBWBKSA-N. The full InChI is InChI=1S/C27H22N2O3S/c30-26-25(33-27(31)28-26)16-21-12-7-13-23-22(21)14-15-29(23)17-24(20-10-5-2-6-11-20)32-18-19-8-3-1-4-9-19/h1-16,24H,17-18H2,(H,28,30,31)/b25-16-.
What are the key properties of (5Z)-5-[[1-(2-phenyl-2-phenylmethoxyethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-(2-phenyl-2-phenylmethoxyethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 454.55 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(2-phenyl-2-phenylmethoxyethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18973288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).