[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate

C18H12BrNO4S — CID 130222562

IUPAC[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1ccc(/C=C2\SC(=O)NC2=O)cc1Br
InChIInChI=1S/C18H12BrNO4S/c19-13-8-12(9-15-17(22)20-18(23)25-15)6-7-14(13)24-16(21)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,20,22,23)/b15-9-
InChIKeyUHQSQSADJKQNJZ-DHDCSXOGSA-N
MW418.27 g/mol
LogP3.92
Rot. Bonds4

About [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate

[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate (PubChem CID 130222562) has the molecular formula C18H12BrNO4S and a molecular weight of 418.27 g/mol. Its IUPAC name is [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate.

Molecular Properties

Compound Name[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate
PubChem CID130222562
Molecular FormulaC18H12BrNO4S
Molecular Weight418.27 g/mol
Exact Mass416.97
IUPAC Name[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1ccc(/C=C2\SC(=O)NC2=O)cc1Br
InChIInChI=1S/C18H12BrNO4S/c19-13-8-12(9-15-17(22)20-18(23)25-15)6-7-14(13)24-16(21)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,20,22,23)/b15-9-
InChIKeyUHQSQSADJKQNJZ-DHDCSXOGSA-N
XLogP3.92
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 53.92
H-Bond Donors ≤ 51
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

[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3-chlorophenyl)acetate
CID 138961509
[2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate;2-phenylacetic acid
CID 160740022
[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate
CID 138961498
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 138961603
[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-cyclohexylbutanoate
CID 130222067
[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-cyclohexylbutanoate
CID 137405423
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 2-(4-methoxyphenyl)acetate
CID 138961587
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate
CID 138961586
[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 138961610
(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1363496
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 2-(2-methoxyphenyl)acetate
CID 138961590
(5Z)-5-[[3-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836464

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate?
The IUPAC name of [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate (CID 130222562) is [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate.
What is the SMILES notation for [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate?
The canonical SMILES for [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate is O=C(Cc1ccccc1)Oc1ccc(/C=C2\SC(=O)NC2=O)cc1Br.
What is the InChIKey of [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate?
The InChIKey is UHQSQSADJKQNJZ-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H12BrNO4S/c19-13-8-12(9-15-17(22)20-18(23)25-15)6-7-14(13)24-16(21)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,20,22,23)/b15-9-.
What are the key properties of [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate?
[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate has a molecular weight of 418.27 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate is sourced from PubChem (CID 130222562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).