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

C18H19NO4S — CID 130222606

IUPAC[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclopentylpropanoate
SMILESO=C(CCC1CCCC1)Oc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIInChI=1S/C18H19NO4S/c20-16(10-7-12-3-1-2-4-12)23-14-8-5-13(6-9-14)11-15-17(21)19-18(22)24-15/h5-6,8-9,11-12H,1-4,7,10H2,(H,19,21,22)/b15-11-
InChIKeyNYINVPPLWCDGHO-PTNGSMBKSA-N
MW345.42 g/mol
LogP3.89
Rot. Bonds5

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

[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclopentylpropanoate (PubChem CID 130222606) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclopentylpropanoate
PubChem CID130222606
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclopentylpropanoate
SMILESO=C(CCC1CCCC1)Oc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIInChI=1S/C18H19NO4S/c20-16(10-7-12-3-1-2-4-12)23-14-8-5-13(6-9-14)11-15-17(21)19-18(22)24-15/h5-6,8-9,11-12H,1-4,7,10H2,(H,19,21,22)/b15-11-
InChIKeyNYINVPPLWCDGHO-PTNGSMBKSA-N
XLogP3.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.89
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 [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclopentylpropanoate?
The IUPAC name of [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclopentylpropanoate (CID 130222606) is [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclopentylpropanoate.
What is the SMILES notation for [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclopentylpropanoate?
The canonical SMILES for [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclopentylpropanoate is O=C(CCC1CCCC1)Oc1ccc(/C=C2\SC(=O)NC2=O)cc1.
What is the InChIKey of [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclopentylpropanoate?
The InChIKey is NYINVPPLWCDGHO-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H19NO4S/c20-16(10-7-12-3-1-2-4-12)23-14-8-5-13(6-9-14)11-15-17(21)19-18(22)24-15/h5-6,8-9,11-12H,1-4,7,10H2,(H,19,21,22)/b15-11-.
What are the key properties of [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclopentylpropanoate?
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclopentylpropanoate has a molecular weight of 345.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclopentylpropanoate is sourced from PubChem (CID 130222606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).