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

C19H11BrN2O4S — CID 157010850

IUPAC5-[(3-bromophenyl)methylidene]-3-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2cccc(Br)c2)C(=O)N1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H11BrN2O4S/c20-12-5-3-4-11(8-12)9-15-18(25)22(19(26)27-15)10-21-16(23)13-6-1-2-7-14(13)17(21)24/h1-9H,10H2
InChIKeyUKUKZLQXTVRHJQ-UHFFFAOYSA-N
MW443.28 g/mol
LogP3.74
Rot. Bonds3

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

5-[(3-bromophenyl)methylidene]-3-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 157010850) has the molecular formula C19H11BrN2O4S and a molecular weight of 443.28 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methylidene]-3-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-bromophenyl)methylidene]-3-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID157010850
Molecular FormulaC19H11BrN2O4S
Molecular Weight443.28 g/mol
Exact Mass441.96
IUPAC Name5-[(3-bromophenyl)methylidene]-3-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2cccc(Br)c2)C(=O)N1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H11BrN2O4S/c20-12-5-3-4-11(8-12)9-15-18(25)22(19(26)27-15)10-21-16(23)13-6-1-2-7-14(13)17(21)24/h1-9H,10H2
InChIKeyUKUKZLQXTVRHJQ-UHFFFAOYSA-N
XLogP3.74
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2414261
(5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126217174
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663366
(5E)-5-[(3-bromophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 10364809
(5E)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126158947
2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 126209589
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 2255129
(5E)-5-[(3-bromophenyl)methylidene]-3-[(3-fluoroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 44721561
5-[(3-bromophenyl)methylidene]-3-[(2,3-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5051018
(5E)-5-[(3-bromophenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126359773
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668375
2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126206258

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methylidene]-3-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3-bromophenyl)methylidene]-3-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 157010850) is 5-[(3-bromophenyl)methylidene]-3-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3-bromophenyl)methylidene]-3-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3-bromophenyl)methylidene]-3-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2cccc(Br)c2)C(=O)N1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 5-[(3-bromophenyl)methylidene]-3-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is UKUKZLQXTVRHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrN2O4S/c20-12-5-3-4-11(8-12)9-15-18(25)22(19(26)27-15)10-21-16(23)13-6-1-2-7-14(13)17(21)24/h1-9H,10H2.
What are the key properties of 5-[(3-bromophenyl)methylidene]-3-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(3-bromophenyl)methylidene]-3-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 443.28 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methylidene]-3-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 157010850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).