2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C17H16ClNO8S — CID 126145339

IUPAC2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCC(=O)OC
InChIInChI=1S/C17H16ClNO8S/c1-3-26-11-5-9(4-10(18)15(11)27-8-14(22)25-2)6-12-16(23)19(7-13(20)21)17(24)28-12/h4-6H,3,7-8H2,1-2H3,(H,20,21)/b12-6+
InChIKeyLUEGCJRNAJOSHI-WUXMJOGZSA-N
MW429.83 g/mol
LogP2.41
Rot. Bonds8

About 2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 126145339) has the molecular formula C17H16ClNO8S and a molecular weight of 429.83 g/mol. Its IUPAC name is 2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID126145339
Molecular FormulaC17H16ClNO8S
Molecular Weight429.83 g/mol
Exact Mass429.03
IUPAC Name2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCC(=O)OC
InChIInChI=1S/C17H16ClNO8S/c1-3-26-11-5-9(4-10(18)15(11)27-8-14(22)25-2)6-12-16(23)19(7-13(20)21)17(24)28-12/h4-6H,3,7-8H2,1-2H3,(H,20,21)/b12-6+
InChIKeyLUEGCJRNAJOSHI-WUXMJOGZSA-N
XLogP2.41
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate
CID 126220034
methyl 2-[2-chloro-6-ethoxy-4-[[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4021997
2-[(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126136059
2-[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]acetic acid
CID 2290359
methyl 2-[2-chloro-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126352425
methyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 126242314
propan-2-yl 2-[(5E)-5-[[3,5-dichloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126103781
[(2R)-butan-2-yl] 2-[(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126217466
2-[(5E)-5-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126148133
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126151095
2-[(5E)-5-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126135350
propan-2-yl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642686

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 126145339) is 2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCC(=O)OC.
What is the InChIKey of 2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is LUEGCJRNAJOSHI-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H16ClNO8S/c1-3-26-11-5-9(4-10(18)15(11)27-8-14(22)25-2)6-12-16(23)19(7-13(20)21)17(24)28-12/h4-6H,3,7-8H2,1-2H3,(H,20,21)/b12-6+.
What are the key properties of 2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 429.83 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[3-chloro-5-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 126145339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).