[2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate

C16H17NO6S — CID 126318722

IUPAC[2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
SMILESCOCCN1C(=O)S/C(=C\c2ccc(OC(C)=O)c(OC)c2)C1=O
InChIInChI=1S/C16H17NO6S/c1-10(18)23-12-5-4-11(8-13(12)22-3)9-14-15(19)17(6-7-21-2)16(20)24-14/h4-5,8-9H,6-7H2,1-3H3/b14-9-
InChIKeyMGLKPMJJCWPOEA-ZROIWOOFSA-N
MW351.38 g/mol
LogP2.30
Rot. Bonds6

About [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate

[2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate (PubChem CID 126318722) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
PubChem CID126318722
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Name[2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
SMILESCOCCN1C(=O)S/C(=C\c2ccc(OC(C)=O)c(OC)c2)C1=O
InChIInChI=1S/C16H17NO6S/c1-10(18)23-12-5-4-11(8-13(12)22-3)9-14-15(19)17(6-7-21-2)16(20)24-14/h4-5,8-9H,6-7H2,1-3H3/b14-9-
InChIKeyMGLKPMJJCWPOEA-ZROIWOOFSA-N
XLogP2.30
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126129262
[2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate
CID 126219921
(5E)-3-(2-methoxyethyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126142008
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(hydroxymethyl)-1,3-thiazolidine-2,4-dione
CID 75538988
N-(2-bromo-4,5-dimethylphenyl)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126200202
2-[4-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 11988149
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126131078
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910916
N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyphenyl)acetamide
CID 6180361
2-[4-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 126214471
(5E)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126235784

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate (CID 126318722) is [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate is COCCN1C(=O)S/C(=C\c2ccc(OC(C)=O)c(OC)c2)C1=O.
What is the InChIKey of [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
The InChIKey is MGLKPMJJCWPOEA-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H17NO6S/c1-10(18)23-12-5-4-11(8-13(12)22-3)9-14-15(19)17(6-7-21-2)16(20)24-14/h4-5,8-9H,6-7H2,1-3H3/b14-9-.
What are the key properties of [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate?
[2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate has a molecular weight of 351.38 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 126318722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).