[4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate

C19H14BrNO4S — CID 18774450

IUPAC[4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc1
InChIInChI=1S/C19H14BrNO4S/c1-12(22)25-15-8-6-13(7-9-15)10-17-18(23)21(19(24)26-17)11-14-4-2-3-5-16(14)20/h2-10H,11H2,1H3/b17-10+
InChIKeyRVORPEYXARCZBV-LICLKQGHSA-N
MW432.30 g/mol
LogP4.61
Rot. Bonds4

About [4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate

[4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate (PubChem CID 18774450) has the molecular formula C19H14BrNO4S and a molecular weight of 432.30 g/mol. Its IUPAC name is [4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
PubChem CID18774450
Molecular FormulaC19H14BrNO4S
Molecular Weight432.30 g/mol
Exact Mass430.98
IUPAC Name[4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc1
InChIInChI=1S/C19H14BrNO4S/c1-12(22)25-15-8-6-13(7-9-15)10-17-18(23)21(19(24)26-17)11-14-4-2-3-5-16(14)20/h2-10H,11H2,1H3/b17-10+
InChIKeyRVORPEYXARCZBV-LICLKQGHSA-N
XLogP4.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 18774362
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[(2-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667438
(5E)-3-[(2-bromophenyl)methyl]-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667480
(5E)-3-[(2-bromophenyl)methyl]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667329
5-[(4-ethoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 73462937
(5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667358
[4-[(E)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 126364166
(5E)-3-[(2-bromophenyl)methyl]-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667391
N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 124664279
(5E)-3-[(2-fluorophenyl)methyl]-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 17272541
(5E)-3-[(2-bromophenyl)methyl]-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667534
(5Z)-3-benzyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1269046

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The IUPAC name of [4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate (CID 18774450) is [4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc1.
What is the InChIKey of [4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The InChIKey is RVORPEYXARCZBV-LICLKQGHSA-N. The full InChI is InChI=1S/C19H14BrNO4S/c1-12(22)25-15-8-6-13(7-9-15)10-17-18(23)21(19(24)26-17)11-14-4-2-3-5-16(14)20/h2-10H,11H2,1H3/b17-10+.
What are the key properties of [4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
[4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate has a molecular weight of 432.30 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[3-[(2-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 18774450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).