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

C19H16BrNO4S — CID 72986600

IUPAC3-[(4-bromophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C=C2SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC
InChIInChI=1S/C19H16BrNO4S/c1-24-15-8-5-13(9-16(15)25-2)10-17-18(22)21(19(23)26-17)11-12-3-6-14(20)7-4-12/h3-10H,11H2,1-2H3
InChIKeyCGJOWQLRDGQFEB-UHFFFAOYSA-N
MW434.31 g/mol
LogP4.70
Rot. Bonds5

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

3-[(4-bromophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 72986600) has the molecular formula C19H16BrNO4S and a molecular weight of 434.31 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID72986600
Molecular FormulaC19H16BrNO4S
Molecular Weight434.31 g/mol
Exact Mass433.00
IUPAC Name3-[(4-bromophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C=C2SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC
InChIInChI=1S/C19H16BrNO4S/c1-24-15-8-5-13(9-16(15)25-2)10-17-18(22)21(19(23)26-17)11-12-3-6-14(20)7-4-12/h3-10H,11H2,1-2H3
InChIKeyCGJOWQLRDGQFEB-UHFFFAOYSA-N
XLogP4.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 54.70
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'}

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Related Compounds

3-[2-(3,4-Dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 2860044
N-[(4-bromophenyl)methyl]-2-methyl-N-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 145969977
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1231433
(5Z)-3-[(4-fluorophenyl)methyl]-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1808455
4-[(E)-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl methanesulfonate
CID 2295210
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromophenyl)-N-ethylprop-2-enamide
CID 9207710
N-[(3-bromophenyl)methyl]-2-methyl-N-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 145970641
(Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)thiazolidine-2,4-dione
CID 11509958
(5Z)-3-[(4-fluorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1229034
(5Z)-3-[(4-fluorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1231237
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1231247
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1231437

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(4-bromophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 72986600) is 3-[(4-bromophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(C=C2SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1OC.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is CGJOWQLRDGQFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4S/c1-24-15-8-5-13(9-16(15)25-2)10-17-18(22)21(19(23)26-17)11-12-3-6-14(20)7-4-12/h3-10H,11H2,1-2H3.
What are the key properties of 3-[(4-bromophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[(4-bromophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 434.31 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 72986600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).