(5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C18H15BrN2O3S — CID 6161078

IUPAC(5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(/C=C2\SC(=O)N(CNc3ccccc3Br)C2=O)c1
InChIInChI=1S/C18H15BrN2O3S/c1-24-13-6-4-5-12(9-13)10-16-17(22)21(18(23)25-16)11-20-15-8-3-2-7-14(15)19/h2-10,20H,11H2,1H3/b16-10-
InChIKeyGQVJUARZRAXWBR-YBEGLDIGSA-N
MW419.30 g/mol
LogP4.56
Rot. Bonds5

About (5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6161078) has the molecular formula C18H15BrN2O3S and a molecular weight of 419.30 g/mol. Its IUPAC name is (5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID6161078
Molecular FormulaC18H15BrN2O3S
Molecular Weight419.30 g/mol
Exact Mass418.00
IUPAC Name(5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cccc(/C=C2\SC(=O)N(CNc3ccccc3Br)C2=O)c1
InChIInChI=1S/C18H15BrN2O3S/c1-24-13-6-4-5-12(9-13)10-16-17(22)21(18(23)25-16)11-20-15-8-3-2-7-14(15)19/h2-10,20H,11H2,1H3/b16-10-
InChIKeyGQVJUARZRAXWBR-YBEGLDIGSA-N
XLogP4.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5Z)-5-[(3-methoxyphenyl)methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 98207840
(5E)-3-[(3-chloro-2-methylanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6161077
(5E)-3-[(2-bromoanilino)methyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 45105319
N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126355201
tert-butyl 2-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6490521
5-[(3-bromophenyl)methylidene]-3-[(2,3-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5051018
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 2255129
2-[(5Z)-5-[(3-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126206258
N-(4-bromophenyl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 2855898
N-(2-bromophenyl)-2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 175433666
N-(4-bromophenyl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 1232606
N-(4-bromophenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 1232605

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 6161078) is (5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cccc(/C=C2\SC(=O)N(CNc3ccccc3Br)C2=O)c1.
What is the InChIKey of (5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GQVJUARZRAXWBR-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H15BrN2O3S/c1-24-13-6-4-5-12(9-13)10-16-17(22)21(18(23)25-16)11-20-15-8-3-2-7-14(15)19/h2-10,20H,11H2,1H3/b16-10-.
What are the key properties of (5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 419.30 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(2-bromoanilino)methyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6161078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).