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

C21H18ClNO4S — CID 137405364

IUPAC[3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate
SMILESO=C(CCCCc1ccccc1)Oc1ccc(C=C2SC(=O)NC2=O)c(Cl)c1
InChIInChI=1S/C21H18ClNO4S/c22-17-13-16(11-10-15(17)12-18-20(25)23-21(26)28-18)27-19(24)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,10-13H,4-5,8-9H2,(H,23,25,26)
InChIKeyBQDYEHMFEVFGDO-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.98
Rot. Bonds7

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

[3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate (PubChem CID 137405364) has the molecular formula C21H18ClNO4S and a molecular weight of 415.90 g/mol. Its IUPAC name is [3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate.

Molecular Properties

Compound Name[3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate
PubChem CID137405364
Molecular FormulaC21H18ClNO4S
Molecular Weight415.90 g/mol
Exact Mass415.06
IUPAC Name[3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate
SMILESO=C(CCCCc1ccccc1)Oc1ccc(C=C2SC(=O)NC2=O)c(Cl)c1
InChIInChI=1S/C21H18ClNO4S/c22-17-13-16(11-10-15(17)12-18-20(25)23-21(26)28-18)27-19(24)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,10-13H,4-5,8-9H2,(H,23,25,26)
InChIKeyBQDYEHMFEVFGDO-UHFFFAOYSA-N
XLogP4.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate 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-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate?
The IUPAC name of [3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate (CID 137405364) is [3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate.
What is the SMILES notation for [3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate?
The canonical SMILES for [3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate is O=C(CCCCc1ccccc1)Oc1ccc(C=C2SC(=O)NC2=O)c(Cl)c1.
What is the InChIKey of [3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate?
The InChIKey is BQDYEHMFEVFGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4S/c22-17-13-16(11-10-15(17)12-18-20(25)23-21(26)28-18)27-19(24)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,10-13H,4-5,8-9H2,(H,23,25,26).
What are the key properties of [3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate?
[3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate has a molecular weight of 415.90 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate is sourced from PubChem (CID 137405364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).