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

C21H18ClNO4S — CID 130222755

IUPAC[2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate
SMILESO=C(CCCCc1ccccc1)Oc1cccc(/C=C2\SC(=O)NC2=O)c1Cl
InChIInChI=1S/C21H18ClNO4S/c22-19-15(13-17-20(25)23-21(26)28-17)10-6-11-16(19)27-18(24)12-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,10-11,13H,4-5,9,12H2,(H,23,25,26)/b17-13-
InChIKeySFHSWSPVJSYTPS-LGMDPLHJSA-N
MW415.90 g/mol
LogP4.98
Rot. Bonds7

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

[2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate (PubChem CID 130222755) has the molecular formula C21H18ClNO4S and a molecular weight of 415.90 g/mol. Its IUPAC name is [2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate.

Molecular Properties

Compound Name[2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate
PubChem CID130222755
Molecular FormulaC21H18ClNO4S
Molecular Weight415.90 g/mol
Exact Mass415.06
IUPAC Name[2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate
SMILESO=C(CCCCc1ccccc1)Oc1cccc(/C=C2\SC(=O)NC2=O)c1Cl
InChIInChI=1S/C21H18ClNO4S/c22-19-15(13-17-20(25)23-21(26)28-17)10-6-11-16(19)27-18(24)12-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,10-11,13H,4-5,9,12H2,(H,23,25,26)/b17-13-
InChIKeySFHSWSPVJSYTPS-LGMDPLHJSA-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'}

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Related Compounds

[2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate;5-phenylpentanoic acid
CID 159825106
[3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate
CID 137405364
(5E)-5-[[2-chloro-3-(1-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87224542
5-[[2-chloro-3-(2-propan-2-yloxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75216667
(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336
[2-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-phenylacetate;2-phenylacetic acid
CID 160740022
(5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973409
5-[[2-chloro-3-[(4-methylcyclohexyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76804663
5-[[2-chloro-3-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 173036211
(5E)-5-[(2-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1490858
(5Z)-5-[[3-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836464
5-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxypentanoic acid
CID 87217229

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate?
The IUPAC name of [2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate (CID 130222755) is [2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate.
What is the SMILES notation for [2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate?
The canonical SMILES for [2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate is O=C(CCCCc1ccccc1)Oc1cccc(/C=C2\SC(=O)NC2=O)c1Cl.
What is the InChIKey of [2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate?
The InChIKey is SFHSWSPVJSYTPS-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H18ClNO4S/c22-19-15(13-17-20(25)23-21(26)28-17)10-6-11-16(19)27-18(24)12-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,10-11,13H,4-5,9,12H2,(H,23,25,26)/b17-13-.
What are the key properties of [2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate?
[2-chloro-3-[(Z)-(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 [2-chloro-3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate is sourced from PubChem (CID 130222755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).