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

C13H10ClNO4S — CID 157303790

IUPAC[3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(/C=C2\SC(=O)NC2=O)c(Cl)c1
InChIInChI=1S/C13H10ClNO4S/c1-2-11(16)19-8-4-3-7(9(14)6-8)5-10-12(17)15-13(18)20-10/h3-6H,2H2,1H3,(H,15,17,18)/b10-5-
InChIKeyUZALIHVMMKTNGW-YHYXMXQVSA-N
MW311.75 g/mol
LogP2.98
Rot. Bonds3

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

[3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate (PubChem CID 157303790) has the molecular formula C13H10ClNO4S and a molecular weight of 311.75 g/mol. Its IUPAC name is [3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
PubChem CID157303790
Molecular FormulaC13H10ClNO4S
Molecular Weight311.75 g/mol
Exact Mass311.00
IUPAC Name[3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(/C=C2\SC(=O)NC2=O)c(Cl)c1
InChIInChI=1S/C13H10ClNO4S/c1-2-11(16)19-8-4-3-7(9(14)6-8)5-10-12(17)15-13(18)20-10/h3-6H,2H2,1H3,(H,15,17,18)/b10-5-
InChIKeyUZALIHVMMKTNGW-YHYXMXQVSA-N
XLogP2.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 52.98
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'}

Analyze [3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate?
The IUPAC name of [3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate (CID 157303790) is [3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate.
What is the SMILES notation for [3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate?
The canonical SMILES for [3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate is CCC(=O)Oc1ccc(/C=C2\SC(=O)NC2=O)c(Cl)c1.
What is the InChIKey of [3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate?
The InChIKey is UZALIHVMMKTNGW-YHYXMXQVSA-N. The full InChI is InChI=1S/C13H10ClNO4S/c1-2-11(16)19-8-4-3-7(9(14)6-8)5-10-12(17)15-13(18)20-10/h3-6H,2H2,1H3,(H,15,17,18)/b10-5-.
What are the key properties of [3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate?
[3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate has a molecular weight of 311.75 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate is sourced from PubChem (CID 157303790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).