(5Z)-3-benzyl-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C19H16BrNO4S — CID 1344655

IUPAC(5Z)-3-benzyl-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(OC)c(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1Br
InChIInChI=1S/C19H16BrNO4S/c1-24-15-10-16(25-2)14(20)8-13(15)9-17-18(22)21(19(23)26-17)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3/b17-9-
InChIKeyYPWZZPDMYMJDRO-MFOYZWKCSA-N
MW434.31 g/mol
LogP4.70
Rot. Bonds5

About (5Z)-3-benzyl-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-benzyl-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1344655) has the molecular formula C19H16BrNO4S and a molecular weight of 434.31 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1344655
Molecular FormulaC19H16BrNO4S
Molecular Weight434.31 g/mol
Exact Mass433.00
IUPAC Name(5Z)-3-benzyl-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(OC)c(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1Br
InChIInChI=1S/C19H16BrNO4S/c1-24-15-10-16(25-2)14(20)8-13(15)9-17-18(22)21(19(23)26-17)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3/b17-9-
InChIKeyYPWZZPDMYMJDRO-MFOYZWKCSA-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'}

Analyze (5Z)-3-benzyl-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2905873
(5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1343690
2-[(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126137846
(5E)-3-[(4-fluorophenyl)methyl]-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124663978
(5Z)-3-(2-phenylethyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126014629
(5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1208920
5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2913856
(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126252278
3-[(4-bromophenyl)methyl]-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2902531
2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid
CID 2205743
(5E)-3-[(3-bromophenyl)methyl]-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126162636
(5E)-3-benzyl-5-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50860029

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-benzyl-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1344655) is (5Z)-3-benzyl-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-benzyl-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-benzyl-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(OC)c(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1Br.
What is the InChIKey of (5Z)-3-benzyl-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is YPWZZPDMYMJDRO-MFOYZWKCSA-N. The full InChI is InChI=1S/C19H16BrNO4S/c1-24-15-10-16(25-2)14(20)8-13(15)9-17-18(22)21(19(23)26-17)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3/b17-9-.
What are the key properties of (5Z)-3-benzyl-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-benzyl-5-[(5-bromo-2,4-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 (5Z)-3-benzyl-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1344655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).