ethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate

C19H22ClNO6S — CID 22305064

IUPACethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(C(C)CC)C2=O)cc1OC
InChIInChI=1S/C19H22ClNO6S/c1-5-11(3)21-18(23)15(28-19(21)24)9-12-7-13(20)17(14(8-12)25-4)27-10-16(22)26-6-2/h7-9,11H,5-6,10H2,1-4H3/b15-9-
InChIKeyBYSLMYCIIZISHR-DHDCSXOGSA-N
MW427.91 g/mol
LogP4.13
Rot. Bonds8

About ethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate

ethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate (PubChem CID 22305064) has the molecular formula C19H22ClNO6S and a molecular weight of 427.91 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
PubChem CID22305064
Molecular FormulaC19H22ClNO6S
Molecular Weight427.91 g/mol
Exact Mass427.09
IUPAC Nameethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(C(C)CC)C2=O)cc1OC
InChIInChI=1S/C19H22ClNO6S/c1-5-11(3)21-18(23)15(28-19(21)24)9-12-7-13(20)17(14(8-12)25-4)27-10-16(22)26-6-2/h7-9,11H,5-6,10H2,1-4H3/b15-9-
InChIKeyBYSLMYCIIZISHR-DHDCSXOGSA-N
XLogP4.13
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-[4-[(E)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-dichlorophenoxy]acetate
CID 6374437
methyl (2R)-2-[(5E)-5-[[3,5-dichloro-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126082042
ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 126030015
ethyl 2-[(5E)-5-[[3,5-dichloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6393470
(5E)-3-[(2R)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126017854
(5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126017856
methyl (2S)-2-[(5E)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126075042
ethyl (2S)-2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126026060
ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 5042220
ethyl (2S)-2-[(5E)-5-[[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126016377
methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126104775
ethyl 2-[(5Z)-5-[[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6529071

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate (CID 22305064) is ethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(C(C)CC)C2=O)cc1OC.
What is the InChIKey of ethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate?
The InChIKey is BYSLMYCIIZISHR-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H22ClNO6S/c1-5-11(3)21-18(23)15(28-19(21)24)9-12-7-13(20)17(14(8-12)25-4)27-10-16(22)26-6-2/h7-9,11H,5-6,10H2,1-4H3/b15-9-.
What are the key properties of ethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate?
ethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate has a molecular weight of 427.91 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate is sourced from PubChem (CID 22305064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).