[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'}

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Related Compounds

[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
[3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclohepta-2,4-dien-1-ylpropanoate
CID 130223069
5-[(2-chloro-4-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 141153634
(5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87224671
5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75216603
5-[[5-chloro-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2895966
(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
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
methyl (2S)-2-(chloroamino)-3-[4-[3-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]propanoate
CID 89191699

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).