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

C21H17ClN2O2S — CID 126079721

IUPAC(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O
InChIInChI=1S/C21H17ClN2O2S/c1-2-24-20(25)19(27-21(24)26)11-15-13-23(18-6-4-3-5-17(15)18)12-14-7-9-16(22)10-8-14/h3-11,13H,2,12H2,1H3/b19-11+
InChIKeyHBHORDWEECIEOF-YBFXNURJSA-N
MW396.90 g/mol
LogP5.40
Rot. Bonds4

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

(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 126079721) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
PubChem CID126079721
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC Name(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O
InChIInChI=1S/C21H17ClN2O2S/c1-2-24-20(25)19(27-21(24)26)11-15-13-23(18-6-4-3-5-17(15)18)12-14-7-9-16(22)10-8-14/h3-11,13H,2,12H2,1H3/b19-11+
InChIKeyHBHORDWEECIEOF-YBFXNURJSA-N
XLogP5.40
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.40
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

4-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
CID 126146311
(5E)-3-ethyl-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126075333
(5E)-3-ethyl-5-[(1-ethylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1210323
(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126234384
3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid
CID 4233302
5-[(1-benzylindol-3-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1365164
2-[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 126138712
4-[[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
CID 126149466
3-[[3-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoate
CID 7319924
2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 126352256
(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664053
2-[(5Z)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 126334660

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 126079721) is (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O.
What is the InChIKey of (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The InChIKey is HBHORDWEECIEOF-YBFXNURJSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c1-2-24-20(25)19(27-21(24)26)11-15-13-23(18-6-4-3-5-17(15)18)12-14-7-9-16(22)10-8-14/h3-11,13H,2,12H2,1H3/b19-11+.
What are the key properties of (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 396.90 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126079721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).