(5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione

C26H25N3O4S — CID 124665727

IUPAC(5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(Cn2cc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)c3ccccc32)cc1
InChIInChI=1S/C26H25N3O4S/c1-18-6-8-19(9-7-18)15-28-16-20(21-4-2-3-5-22(21)28)14-23-25(31)29(26(32)34-23)17-24(30)27-10-12-33-13-11-27/h2-9,14,16H,10-13,15,17H2,1H3/b23-14+
InChIKeyUZRTUIIWQJAGDG-OEAKJJBVSA-N
MW475.57 g/mol
LogP3.89
Rot. Bonds5

About (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124665727) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
PubChem CID124665727
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name(5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(Cn2cc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)c3ccccc32)cc1
InChIInChI=1S/C26H25N3O4S/c1-18-6-8-19(9-7-18)15-28-16-20(21-4-2-3-5-22(21)28)14-23-25(31)29(26(32)34-23)17-24(30)27-10-12-33-13-11-27/h2-9,14,16H,10-13,15,17H2,1H3/b23-14+
InChIKeyUZRTUIIWQJAGDG-OEAKJJBVSA-N
XLogP3.89
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664053
(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124664052
(5E)-3-[(4-chlorophenyl)methyl]-5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 21229852
N-(2-methylphenyl)-2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126352930
5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 3788100
(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126206445
(5E)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126129531
2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 91823935
(5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126140086
(5Z)-3-[(4-bromophenyl)methyl]-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126146908
(5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126136948
2-[(5Z)-5-[(1-benzylindol-3-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-morpholin-4-ylphenyl)acetamide
CID 126357540

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (CID 124665727) is (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is Cc1ccc(Cn2cc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)c3ccccc32)cc1.
What is the InChIKey of (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is UZRTUIIWQJAGDG-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-18-6-8-19(9-7-18)15-28-16-20(21-4-2-3-5-22(21)28)14-23-25(31)29(26(32)34-23)17-24(30)27-10-12-33-13-11-27/h2-9,14,16H,10-13,15,17H2,1H3/b23-14+.
What are the key properties of (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 475.57 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124665727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).