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

C22H19BrN2O2S — CID 126110996

IUPAC(5E)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C1=O
InChIInChI=1S/C22H19BrN2O2S/c1-3-24-21(26)20(28-22(24)27)12-18-14(2)25(19-7-5-4-6-17(18)19)13-15-8-10-16(23)11-9-15/h4-12H,3,13H2,1-2H3/b20-12+
InChIKeyDISMILBTTNZSOW-UDWIEESQSA-N
MW455.38 g/mol
LogP5.82
Rot. Bonds4

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

(5E)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 126110996) has the molecular formula C22H19BrN2O2S and a molecular weight of 455.38 g/mol. Its IUPAC name is (5E)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
PubChem CID126110996
Molecular FormulaC22H19BrN2O2S
Molecular Weight455.38 g/mol
Exact Mass454.04
IUPAC Name(5E)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C1=O
InChIInChI=1S/C22H19BrN2O2S/c1-3-24-21(26)20(28-22(24)27)12-18-14(2)25(19-7-5-4-6-17(18)19)13-15-8-10-16(23)11-9-15/h4-12H,3,13H2,1-2H3/b20-12+
InChIKeyDISMILBTTNZSOW-UDWIEESQSA-N
XLogP5.82
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.38
LogP ≤ 55.82
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

3-[(4-bromophenyl)methyl]-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1228990
2-[(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126132016
(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126113792
(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126030938
5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 3440309
ethyl 2-[(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2266867
(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126142763
(5E)-5-[[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 2715910
N-(2-chlorophenyl)-2-[(5E)-5-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126251416
(5Z)-3-[(4-methylphenyl)methyl]-5-[(2-methyl-1-prop-2-enylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126059594
(5Z)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137118871
2-[[3-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 126145275

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 126110996) is (5E)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc(Br)cc3)c3ccccc23)C1=O.
What is the InChIKey of (5E)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
The InChIKey is DISMILBTTNZSOW-UDWIEESQSA-N. The full InChI is InChI=1S/C22H19BrN2O2S/c1-3-24-21(26)20(28-22(24)27)12-18-14(2)25(19-7-5-4-6-17(18)19)13-15-8-10-16(23)11-9-15/h4-12H,3,13H2,1-2H3/b20-12+.
What are the key properties of (5E)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 455.38 g/mol, XLogP of 5.82, 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-bromophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126110996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).