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

C20H18ClNO4S — CID 130223069

IUPAC[3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclohepta-2,4-dien-1-ylpropanoate
SMILESO=C(CCC1C=CC=CCC1)Oc1ccc(/C=C2\SC(=O)NC2=O)c(Cl)c1
InChIInChI=1S/C20H18ClNO4S/c21-16-12-15(9-8-14(16)11-17-19(24)22-20(25)27-17)26-18(23)10-7-13-5-3-1-2-4-6-13/h1-3,5,8-9,11-13H,4,6-7,10H2,(H,22,24,25)/b17-11-
InChIKeyDSUBMMJPMXHBAT-BOPFTXTBSA-N
MW403.89 g/mol
LogP4.87
Rot. Bonds5

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

[3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclohepta-2,4-dien-1-ylpropanoate (PubChem CID 130223069) has the molecular formula C20H18ClNO4S and a molecular weight of 403.89 g/mol. Its IUPAC name is [3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclohepta-2,4-dien-1-ylpropanoate.

Molecular Properties

Compound Name[3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclohepta-2,4-dien-1-ylpropanoate
PubChem CID130223069
Molecular FormulaC20H18ClNO4S
Molecular Weight403.89 g/mol
Exact Mass403.06
IUPAC Name[3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclohepta-2,4-dien-1-ylpropanoate
SMILESO=C(CCC1C=CC=CCC1)Oc1ccc(/C=C2\SC(=O)NC2=O)c(Cl)c1
InChIInChI=1S/C20H18ClNO4S/c21-16-12-15(9-8-14(16)11-17-19(24)22-20(25)27-17)26-18(23)10-7-13-5-3-1-2-4-6-13/h1-3,5,8-9,11-13H,4,6-7,10H2,(H,22,24,25)/b17-11-
InChIKeyDSUBMMJPMXHBAT-BOPFTXTBSA-N
XLogP4.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.87
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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Related Compounds

[3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
CID 157303790
[3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] cyclopropanecarboxylate
CID 137405385
[3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate
CID 137405364
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclopentylpropanoate
CID 130222606
5-[(2-chloro-4-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 141153634
5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75216603
(5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87224671
(5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6026022
5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3096058
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 3-cyclopentylpropanoate
CID 137405325
methyl 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 18722852
5-[[4-[3-(3,4-dichlorophenoxy)-2-hydroxypropoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75003786

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclohepta-2,4-dien-1-ylpropanoate?
The IUPAC name of [3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclohepta-2,4-dien-1-ylpropanoate (CID 130223069) is [3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclohepta-2,4-dien-1-ylpropanoate.
What is the SMILES notation for [3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclohepta-2,4-dien-1-ylpropanoate?
The canonical SMILES for [3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclohepta-2,4-dien-1-ylpropanoate is O=C(CCC1C=CC=CCC1)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] 3-cyclohepta-2,4-dien-1-ylpropanoate?
The InChIKey is DSUBMMJPMXHBAT-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H18ClNO4S/c21-16-12-15(9-8-14(16)11-17-19(24)22-20(25)27-17)26-18(23)10-7-13-5-3-1-2-4-6-13/h1-3,5,8-9,11-13H,4,6-7,10H2,(H,22,24,25)/b17-11-.
What are the key properties of [3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclohepta-2,4-dien-1-ylpropanoate?
[3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclohepta-2,4-dien-1-ylpropanoate has a molecular weight of 403.89 g/mol, XLogP of 4.87, 5 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] 3-cyclohepta-2,4-dien-1-ylpropanoate is sourced from PubChem (CID 130223069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).