methyl 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate

C21H15BrN2O4S — CID 126131299

IUPACmethyl 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C21H15BrN2O4S/c1-28-19(25)12-23-11-13(16-10-14(22)7-8-17(16)23)9-18-20(26)24(21(27)29-18)15-5-3-2-4-6-15/h2-11H,12H2,1H3/b18-9-
InChIKeyIKDUXPBMUPLZHO-NVMNQCDNSA-N
MW471.33 g/mol
LogP4.82
Rot. Bonds4

About methyl 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate

methyl 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate (PubChem CID 126131299) has the molecular formula C21H15BrN2O4S and a molecular weight of 471.33 g/mol. Its IUPAC name is methyl 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
PubChem CID126131299
Molecular FormulaC21H15BrN2O4S
Molecular Weight471.33 g/mol
Exact Mass469.99
IUPAC Namemethyl 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
SMILESCOC(=O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2cc(Br)ccc21
InChIInChI=1S/C21H15BrN2O4S/c1-28-19(25)12-23-11-13(16-10-14(22)7-8-17(16)23)9-18-20(26)24(21(27)29-18)15-5-3-2-4-6-15/h2-11H,12H2,1H3/b18-9-
InChIKeyIKDUXPBMUPLZHO-NVMNQCDNSA-N
XLogP4.82
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 54.82
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 methyl 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-[5-bromo-3-[(Z)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 126144494
methyl 2-[5-bromo-3-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 126133272
(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
(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
(5Z)-5-[[5-bromo-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 126134305
2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-(3-methoxypropyl)acetamide
CID 126155336
2-[3-[[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetic acid
CID 4518452
methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126395296
2-[5-bromo-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 126155093
methyl 2-[5-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3650688
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1344384
(5Z)-5-[[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126138391

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate (CID 126131299) is methyl 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate is COC(=O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2cc(Br)ccc21.
What is the InChIKey of methyl 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?
The InChIKey is IKDUXPBMUPLZHO-NVMNQCDNSA-N. The full InChI is InChI=1S/C21H15BrN2O4S/c1-28-19(25)12-23-11-13(16-10-14(22)7-8-17(16)23)9-18-20(26)24(21(27)29-18)15-5-3-2-4-6-15/h2-11H,12H2,1H3/b18-9-.
What are the key properties of methyl 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate?
methyl 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate has a molecular weight of 471.33 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate is sourced from PubChem (CID 126131299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).