(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(2-oxo-1-propan-2-ylindol-3-ylidene)-1,3-thiazolidine-2,4-dione

C22H17BrN2O4S — CID 126226476

IUPAC(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(2-oxo-1-propan-2-ylindol-3-ylidene)-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)/C(=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c2ccccc21
InChIInChI=1S/C22H17BrN2O4S/c1-12(2)25-16-6-4-3-5-15(16)18(20(25)27)19-21(28)24(22(29)30-19)11-17(26)13-7-9-14(23)10-8-13/h3-10,12H,11H2,1-2H3/b19-18+
InChIKeyWALPXOSEUWMRGM-VHEBQXMUSA-N
MW485.36 g/mol
LogP4.49
Rot. Bonds4

About (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(2-oxo-1-propan-2-ylindol-3-ylidene)-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(2-oxo-1-propan-2-ylindol-3-ylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 126226476) has the molecular formula C22H17BrN2O4S and a molecular weight of 485.36 g/mol. Its IUPAC name is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(2-oxo-1-propan-2-ylindol-3-ylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(2-oxo-1-propan-2-ylindol-3-ylidene)-1,3-thiazolidine-2,4-dione
PubChem CID126226476
Molecular FormulaC22H17BrN2O4S
Molecular Weight485.36 g/mol
Exact Mass484.01
IUPAC Name(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(2-oxo-1-propan-2-ylindol-3-ylidene)-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)/C(=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c2ccccc21
InChIInChI=1S/C22H17BrN2O4S/c1-12(2)25-16-6-4-3-5-15(16)18(20(25)27)19-21(28)24(22(29)30-19)11-17(26)13-7-9-14(23)10-8-13/h3-10,12H,11H2,1-2H3/b19-18+
InChIKeyWALPXOSEUWMRGM-VHEBQXMUSA-N
XLogP4.49
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(2-oxo-1-propan-2-ylindol-3-ylidene)-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(2-oxo-1-propan-2-ylindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(2-oxo-1-propan-2-ylindol-3-ylidene)-1,3-thiazolidine-2,4-dione (CID 126226476) is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(2-oxo-1-propan-2-ylindol-3-ylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(2-oxo-1-propan-2-ylindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(2-oxo-1-propan-2-ylindol-3-ylidene)-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)/C(=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c2ccccc21.
What is the InChIKey of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(2-oxo-1-propan-2-ylindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is WALPXOSEUWMRGM-VHEBQXMUSA-N. The full InChI is InChI=1S/C22H17BrN2O4S/c1-12(2)25-16-6-4-3-5-15(16)18(20(25)27)19-21(28)24(22(29)30-19)11-17(26)13-7-9-14(23)10-8-13/h3-10,12H,11H2,1-2H3/b19-18+.
What are the key properties of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(2-oxo-1-propan-2-ylindol-3-ylidene)-1,3-thiazolidine-2,4-dione?
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(2-oxo-1-propan-2-ylindol-3-ylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 485.36 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-(2-oxo-1-propan-2-ylindol-3-ylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126226476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).