5-[[1-(2-phenylethyl)indol-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

C20H16N2O2S — CID 54343731

IUPAC5-[[1-(2-phenylethyl)indol-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc3ccn(CCc4ccccc4)c3c2)S1
InChIInChI=1S/C20H16N2O2S/c23-19-18(25-20(24)21-19)13-15-6-7-16-9-11-22(17(16)12-15)10-8-14-4-2-1-3-5-14/h1-7,9,11-13H,8,10H2,(H,21,23,24)
InChIKeyUAUNQUAEFJBPSB-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.21
Rot. Bonds4

About 5-[[1-(2-phenylethyl)indol-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[1-(2-phenylethyl)indol-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 54343731) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 5-[[1-(2-phenylethyl)indol-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[1-(2-phenylethyl)indol-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID54343731
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name5-[[1-(2-phenylethyl)indol-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc3ccn(CCc4ccccc4)c3c2)S1
InChIInChI=1S/C20H16N2O2S/c23-19-18(25-20(24)21-19)13-15-6-7-16-9-11-22(17(16)12-15)10-8-14-4-2-1-3-5-14/h1-7,9,11-13H,8,10H2,(H,21,23,24)
InChIKeyUAUNQUAEFJBPSB-UHFFFAOYSA-N
XLogP4.21
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
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-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973409
5-[[4-(2-phenylsulfanylethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 54200297
(5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126243315
(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336
(5Z)-5-[[3-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836464
(5Z)-5-[[1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 168953788
1-(2-phenylethyl)indole
CID 12601752
5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 173048269
(5Z)-5-[[4-(1-benzyl-5,6-dichlorobenzimidazol-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 12019965
(5E)-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 91690869
(5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126248931
methanamine;1-(2-phenylethyl)indole
CID 144619116

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-phenylethyl)indol-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[1-(2-phenylethyl)indol-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 54343731) is 5-[[1-(2-phenylethyl)indol-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[1-(2-phenylethyl)indol-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[1-(2-phenylethyl)indol-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc3ccn(CCc4ccccc4)c3c2)S1.
What is the InChIKey of 5-[[1-(2-phenylethyl)indol-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UAUNQUAEFJBPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c23-19-18(25-20(24)21-19)13-15-6-7-16-9-11-22(17(16)12-15)10-8-14-4-2-1-3-5-14/h1-7,9,11-13H,8,10H2,(H,21,23,24).
What are the key properties of 5-[[1-(2-phenylethyl)indol-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[1-(2-phenylethyl)indol-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 348.43 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-phenylethyl)indol-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 54343731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).