ethyl (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C17H18ClNO6S — CID 1209649

IUPACethyl (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@@H](C)N1C(=O)SC(=Cc2cc(OC)c(OC)cc2Cl)C1=O
InChIInChI=1S/C17H18ClNO6S/c1-5-25-16(21)9(2)19-15(20)14(26-17(19)22)7-10-6-12(23-3)13(24-4)8-11(10)18/h6-9H,5H2,1-4H3/t9-/m1/s1
InChIKeyZMNYYEOYZFSEIP-SECBINFHSA-N
MW399.85 g/mol
LogP3.35
Rot. Bonds6

About ethyl (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

ethyl (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 1209649) has the molecular formula C17H18ClNO6S and a molecular weight of 399.85 g/mol. Its IUPAC name is ethyl (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID1209649
Molecular FormulaC17H18ClNO6S
Molecular Weight399.85 g/mol
Exact Mass399.05
IUPAC Nameethyl (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)[C@@H](C)N1C(=O)SC(=Cc2cc(OC)c(OC)cc2Cl)C1=O
InChIInChI=1S/C17H18ClNO6S/c1-5-25-16(21)9(2)19-15(20)14(26-17(19)22)7-10-6-12(23-3)13(24-4)8-11(10)18/h6-9H,5H2,1-4H3/t9-/m1/s1
InChIKeyZMNYYEOYZFSEIP-SECBINFHSA-N
XLogP3.35
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.35
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 (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate 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

(5E)-3-[(2S)-butan-2-yl]-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126019928
ethyl 2-[5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 5000448
ethyl 2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6509623
ethyl 2-[(5Z)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6520334
ethyl 2-[(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6517648
ethyl (2S)-2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017669
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126208101
ethyl (2R)-2-[(5E)-2,4-dioxo-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 126016075
ethyl (2S)-2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 7296882
ethyl (2S)-2-[(5E)-5-[(2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209745
ethyl (2R)-2-[(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209637
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of ethyl (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 1209649) is ethyl (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for ethyl (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)[C@@H](C)N1C(=O)SC(=Cc2cc(OC)c(OC)cc2Cl)C1=O.
What is the InChIKey of ethyl (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is ZMNYYEOYZFSEIP-SECBINFHSA-N. The full InChI is InChI=1S/C17H18ClNO6S/c1-5-25-16(21)9(2)19-15(20)14(26-17(19)22)7-10-6-12(23-3)13(24-4)8-11(10)18/h6-9H,5H2,1-4H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
ethyl (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 399.85 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 1209649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).