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

C25H22BrN3O4S — CID 126135910

IUPAC(5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccc(Br)cc34)C2=O)cc1
InChIInChI=1S/C25H22BrN3O4S/c1-16-2-5-19(6-3-16)29-24(31)22(34-25(29)32)12-17-14-28(21-7-4-18(26)13-20(17)21)15-23(30)27-8-10-33-11-9-27/h2-7,12-14H,8-11,15H2,1H3/b22-12-
InChIKeyUUTWCRNJVKZVLR-UUYOSTAYSA-N
MW540.44 g/mol
LogP4.81
Rot. Bonds4

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

(5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126135910) has the molecular formula C25H22BrN3O4S and a molecular weight of 540.44 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
PubChem CID126135910
Molecular FormulaC25H22BrN3O4S
Molecular Weight540.44 g/mol
Exact Mass539.05
IUPAC Name(5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccc(Br)cc34)C2=O)cc1
InChIInChI=1S/C25H22BrN3O4S/c1-16-2-5-19(6-3-16)29-24(31)22(34-25(29)32)12-17-14-28(21-7-4-18(26)13-20(17)21)15-23(30)27-8-10-33-11-9-27/h2-7,12-14H,8-11,15H2,1H3/b22-12-
InChIKeyUUTWCRNJVKZVLR-UUYOSTAYSA-N
XLogP4.81
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.44
LogP ≤ 54.81
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'}

Analyze (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(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
(5Z)-5-[[5-bromo-1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126147891
(5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126140058
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 126130473
(5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 126132775
(5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126155055
(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 126134305
(5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 126143876
methyl 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 126131299
(5Z)-5-[[5-bromo-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 126135173
(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
5-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 3788100

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione (CID 126135910) is (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione is Cc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccc(Br)cc34)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is UUTWCRNJVKZVLR-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H22BrN3O4S/c1-16-2-5-19(6-3-16)29-24(31)22(34-25(29)32)12-17-14-28(21-7-4-18(26)13-20(17)21)15-23(30)27-8-10-33-11-9-27/h2-7,12-14H,8-11,15H2,1H3/b22-12-.
What are the key properties of (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 540.44 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-bromo-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126135910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).