[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate

C16H10N2O7S2 — CID 16627391

IUPAC[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1OC(=O)/C=C1/SC(=O)NC1=O
InChIInChI=1S/C16H10N2O7S2/c1-24-9-4-7(5-10-13(20)17-15(22)26-10)2-3-8(9)25-12(19)6-11-14(21)18-16(23)27-11/h2-6H,1H3,(H,17,20,22)(H,18,21,23)/b10-5-,11-6+
InChIKeyLOABCQOJZKYBNA-JZKFVHIFSA-N
MW406.40 g/mol
LogP1.79
Rot. Bonds4

About [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate

[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate (PubChem CID 16627391) has the molecular formula C16H10N2O7S2 and a molecular weight of 406.40 g/mol. Its IUPAC name is [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate.

Molecular Properties

Compound Name[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
PubChem CID16627391
Molecular FormulaC16H10N2O7S2
Molecular Weight406.40 g/mol
Exact Mass405.99
IUPAC Name[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1OC(=O)/C=C1/SC(=O)NC1=O
InChIInChI=1S/C16H10N2O7S2/c1-24-9-4-7(5-10-13(20)17-15(22)26-10)2-3-8(9)25-12(19)6-11-14(21)18-16(23)27-11/h2-6H,1H3,(H,17,20,22)(H,18,21,23)/b10-5-,11-6+
InChIKeyLOABCQOJZKYBNA-JZKFVHIFSA-N
XLogP1.79
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

[4-[(4-imino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
CID 140590193
[4-[(Z)-(4-amino-2-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
CID 16627394
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate
CID 137405363
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 138961603
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
CID 16627395
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3096053
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate
CID 3686870
methyl 5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoate
CID 11130135
[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate
CID 50871142
5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 54114505
[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate
CID 146026444
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 158844505

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate?
The IUPAC name of [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate (CID 16627391) is [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate.
What is the SMILES notation for [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate?
The canonical SMILES for [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate is COc1cc(/C=C2\SC(=O)NC2=O)ccc1OC(=O)/C=C1/SC(=O)NC1=O.
What is the InChIKey of [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate?
The InChIKey is LOABCQOJZKYBNA-JZKFVHIFSA-N. The full InChI is InChI=1S/C16H10N2O7S2/c1-24-9-4-7(5-10-13(20)17-15(22)26-10)2-3-8(9)25-12(19)6-11-14(21)18-16(23)27-11/h2-6H,1H3,(H,17,20,22)(H,18,21,23)/b10-5-,11-6+.
What are the key properties of [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate?
[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate has a molecular weight of 406.40 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] (2E)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate is sourced from PubChem (CID 16627391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).