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

C20H22BrNO4S — CID 130222067

IUPAC[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-cyclohexylbutanoate
SMILESO=C(CCCC1CCCCC1)Oc1ccc(/C=C2\SC(=O)NC2=O)cc1Br
InChIInChI=1S/C20H22BrNO4S/c21-15-11-14(12-17-19(24)22-20(25)27-17)9-10-16(15)26-18(23)8-4-7-13-5-2-1-3-6-13/h9-13H,1-8H2,(H,22,24,25)/b17-12-
InChIKeyFXFGYJZVZFVZIH-ATVHPVEESA-N
MW452.37 g/mol
LogP5.43
Rot. Bonds6

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

[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-cyclohexylbutanoate (PubChem CID 130222067) has the molecular formula C20H22BrNO4S and a molecular weight of 452.37 g/mol. Its IUPAC name is [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-cyclohexylbutanoate.

Molecular Properties

Compound Name[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-cyclohexylbutanoate
PubChem CID130222067
Molecular FormulaC20H22BrNO4S
Molecular Weight452.37 g/mol
Exact Mass451.05
IUPAC Name[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-cyclohexylbutanoate
SMILESO=C(CCCC1CCCCC1)Oc1ccc(/C=C2\SC(=O)NC2=O)cc1Br
InChIInChI=1S/C20H22BrNO4S/c21-15-11-14(12-17-19(24)22-20(25)27-17)9-10-16(15)26-18(23)8-4-7-13-5-2-1-3-6-13/h9-13H,1-8H2,(H,22,24,25)/b17-12-
InChIKeyFXFGYJZVZFVZIH-ATVHPVEESA-N
XLogP5.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.37
LogP ≤ 55.43
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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Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-cyclohexylbutanoate?
The IUPAC name of [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-cyclohexylbutanoate (CID 130222067) is [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-cyclohexylbutanoate.
What is the SMILES notation for [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-cyclohexylbutanoate?
The canonical SMILES for [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-cyclohexylbutanoate is O=C(CCCC1CCCCC1)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] 4-cyclohexylbutanoate?
The InChIKey is FXFGYJZVZFVZIH-ATVHPVEESA-N. The full InChI is InChI=1S/C20H22BrNO4S/c21-15-11-14(12-17-19(24)22-20(25)27-17)9-10-16(15)26-18(23)8-4-7-13-5-2-1-3-6-13/h9-13H,1-8H2,(H,22,24,25)/b17-12-.
What are the key properties of [2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-cyclohexylbutanoate?
[2-bromo-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-cyclohexylbutanoate has a molecular weight of 452.37 g/mol, XLogP of 5.43, 6 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] 4-cyclohexylbutanoate is sourced from PubChem (CID 130222067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).