ethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C15H14ClNO5S — CID 126049517

IUPACethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)ccc2OC)C1=O
InChIInChI=1S/C15H14ClNO5S/c1-3-22-13(18)8-17-14(19)12(23-15(17)20)7-9-6-10(16)4-5-11(9)21-2/h4-7H,3,8H2,1-2H3/b12-7+
InChIKeyPRSJSVMYHPNAHF-KPKJPENVSA-N
MW355.80 g/mol
LogP2.95
Rot. Bonds5

About ethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126049517) has the molecular formula C15H14ClNO5S and a molecular weight of 355.80 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126049517
Molecular FormulaC15H14ClNO5S
Molecular Weight355.80 g/mol
Exact Mass355.03
IUPAC Nameethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)ccc2OC)C1=O
InChIInChI=1S/C15H14ClNO5S/c1-3-22-13(18)8-17-14(19)12(23-15(17)20)7-9-6-10(16)4-5-11(9)21-2/h4-7H,3,8H2,1-2H3/b12-7+
InChIKeyPRSJSVMYHPNAHF-KPKJPENVSA-N
XLogP2.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641608
(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126143004
propan-2-yl 2-[(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1228040
ethyl 2-[5-[(2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 75338987
ethyl 2-[(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2264454
2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126255013
(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 1330981
ethyl 2-[(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641133
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126370460
2-methylpropyl 2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 126209110
ethyl 2-[(5E)-5-[(2-methoxy-4-piperidin-1-ylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126246735
methyl 5-[[5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 3938977

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126049517) is ethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)ccc2OC)C1=O.
What is the InChIKey of ethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is PRSJSVMYHPNAHF-KPKJPENVSA-N. The full InChI is InChI=1S/C15H14ClNO5S/c1-3-22-13(18)8-17-14(19)12(23-15(17)20)7-9-6-10(16)4-5-11(9)21-2/h4-7H,3,8H2,1-2H3/b12-7+.
What are the key properties of ethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 355.80 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126049517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).