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

C18H11BrClNO4S — CID 138961509

IUPAC[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3-chlorophenyl)acetate
SMILESO=C(Cc1cccc(Cl)c1)Oc1ccc(C=C2SC(=O)NC2=O)cc1Br
InChIInChI=1S/C18H11BrClNO4S/c19-13-7-11(8-15-17(23)21-18(24)26-15)4-5-14(13)25-16(22)9-10-2-1-3-12(20)6-10/h1-8H,9H2,(H,21,23,24)
InChIKeyYPSAYESNNSULFZ-UHFFFAOYSA-N
MW452.71 g/mol
LogP4.57
Rot. Bonds4

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

[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3-chlorophenyl)acetate (PubChem CID 138961509) has the molecular formula C18H11BrClNO4S and a molecular weight of 452.71 g/mol. Its IUPAC name is [2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3-chlorophenyl)acetate.

Molecular Properties

Compound Name[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3-chlorophenyl)acetate
PubChem CID138961509
Molecular FormulaC18H11BrClNO4S
Molecular Weight452.71 g/mol
Exact Mass450.93
IUPAC Name[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3-chlorophenyl)acetate
SMILESO=C(Cc1cccc(Cl)c1)Oc1ccc(C=C2SC(=O)NC2=O)cc1Br
InChIInChI=1S/C18H11BrClNO4S/c19-13-7-11(8-15-17(23)21-18(24)26-15)4-5-14(13)25-16(22)9-10-2-1-3-12(20)6-10/h1-8H,9H2,(H,21,23,24)
InChIKeyYPSAYESNNSULFZ-UHFFFAOYSA-N
XLogP4.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.71
LogP ≤ 54.57
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-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate
CID 130222562
[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-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 138961610
[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
(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-(4-methoxyphenyl)acetate
CID 138961587
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate
CID 138961586
(5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-(3-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137155951
(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-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3-chlorophenyl)acetate?
The IUPAC name of [2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3-chlorophenyl)acetate (CID 138961509) is [2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3-chlorophenyl)acetate.
What is the SMILES notation for [2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3-chlorophenyl)acetate?
The canonical SMILES for [2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3-chlorophenyl)acetate is O=C(Cc1cccc(Cl)c1)Oc1ccc(C=C2SC(=O)NC2=O)cc1Br.
What is the InChIKey of [2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3-chlorophenyl)acetate?
The InChIKey is YPSAYESNNSULFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClNO4S/c19-13-7-11(8-15-17(23)21-18(24)26-15)4-5-14(13)25-16(22)9-10-2-1-3-12(20)6-10/h1-8H,9H2,(H,21,23,24).
What are the key properties of [2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3-chlorophenyl)acetate?
[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3-chlorophenyl)acetate has a molecular weight of 452.71 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3-chlorophenyl)acetate is sourced from PubChem (CID 138961509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).