(5E)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C25H20N2O2S — CID 126075333

IUPAC(5E)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O
InChIInChI=1S/C25H20N2O2S/c1-2-27-24(28)23(30-25(27)29)14-20-16-26(22-10-6-5-9-21(20)22)15-17-11-12-18-7-3-4-8-19(18)13-17/h3-14,16H,2,15H2,1H3/b23-14+
InChIKeySZNNMVSCFLOKDT-OEAKJJBVSA-N
MW412.51 g/mol
LogP5.90
Rot. Bonds4

About (5E)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126075333) has the molecular formula C25H20N2O2S and a molecular weight of 412.51 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126075333
Molecular FormulaC25H20N2O2S
Molecular Weight412.51 g/mol
Exact Mass412.12
IUPAC Name(5E)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O
InChIInChI=1S/C25H20N2O2S/c1-2-27-24(28)23(30-25(27)29)14-20-16-26(22-10-6-5-9-21(20)22)15-17-11-12-18-7-3-4-8-19(18)13-17/h3-14,16H,2,15H2,1H3/b23-14+
InChIKeySZNNMVSCFLOKDT-OEAKJJBVSA-N
XLogP5.90
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.90
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

(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126079721
(5E)-3-[(2R)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126025685
(5E)-3-[(2S)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126025690
(5E)-3-(cyclohexylmethyl)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126131698
(5E)-3-ethyl-5-[(1-ethylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1210323
3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid
CID 4233302
3-[[3-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoate
CID 7319924
1,3-diethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126208940
N-(2,3-dimethylphenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126282862
methyl (2S)-2-[(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126072945
N-(2,4-difluorophenyl)-2-[(5Z)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126275502
methyl 5-[[3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398796

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126075333) is (5E)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2cn(Cc3ccc4ccccc4c3)c3ccccc23)C1=O.
What is the InChIKey of (5E)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is SZNNMVSCFLOKDT-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H20N2O2S/c1-2-27-24(28)23(30-25(27)29)14-20-16-26(22-10-6-5-9-21(20)22)15-17-11-12-18-7-3-4-8-19(18)13-17/h3-14,16H,2,15H2,1H3/b23-14+.
What are the key properties of (5E)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 412.51 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126075333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).