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

C18H11ClFNO4S — CID 138961498

IUPAC[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate
SMILESO=C(Cc1ccc(F)cc1)Oc1ccc(C=C2SC(=O)NC2=O)cc1Cl
InChIInChI=1S/C18H11ClFNO4S/c19-13-7-11(8-15-17(23)21-18(24)26-15)3-6-14(13)25-16(22)9-10-1-4-12(20)5-2-10/h1-8H,9H2,(H,21,23,24)
InChIKeyZETSMFFZRKJQOX-UHFFFAOYSA-N
MW391.81 g/mol
LogP3.95
Rot. Bonds4

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

[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate (PubChem CID 138961498) has the molecular formula C18H11ClFNO4S and a molecular weight of 391.81 g/mol. Its IUPAC name is [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate
PubChem CID138961498
Molecular FormulaC18H11ClFNO4S
Molecular Weight391.81 g/mol
Exact Mass391.01
IUPAC Name[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate
SMILESO=C(Cc1ccc(F)cc1)Oc1ccc(C=C2SC(=O)NC2=O)cc1Cl
InChIInChI=1S/C18H11ClFNO4S/c19-13-7-11(8-15-17(23)21-18(24)26-15)3-6-14(13)25-16(22)9-10-1-4-12(20)5-2-10/h1-8H,9H2,(H,21,23,24)
InChIKeyZETSMFFZRKJQOX-UHFFFAOYSA-N
XLogP3.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.95
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-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-(3,4,5-trimethoxyphenyl)acetate
CID 138961610
[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] 2-phenylacetate
CID 130222562
[2-bromo-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(3-chlorophenyl)acetate
CID 138961509
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate
CID 138961586
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 2-(4-methoxyphenyl)acetate
CID 138961587
[2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-cyclohexylacetate;2-cyclohexylacetic acid
CID 159621205
(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1363496
(5Z)-5-[[3-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836464
5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 173036243
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 2-(2-methoxyphenyl)acetate
CID 138961590

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate (CID 138961498) is [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate is O=C(Cc1ccc(F)cc1)Oc1ccc(C=C2SC(=O)NC2=O)cc1Cl.
What is the InChIKey of [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate?
The InChIKey is ZETSMFFZRKJQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFNO4S/c19-13-7-11(8-15-17(23)21-18(24)26-15)3-6-14(13)25-16(22)9-10-1-4-12(20)5-2-10/h1-8H,9H2,(H,21,23,24).
What are the key properties of [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate?
[2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate has a molecular weight of 391.81 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 138961498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).