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

C16H11N3O6S2 — CID 140590193

IUPAC[4-[(4-imino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
SMILES[H]/N=C1\NC(=O)SC1=Cc1ccc(OC(=O)C=C2SC(=O)NC2=O)c(OC)c1
InChIInChI=1S/C16H11N3O6S2/c1-24-9-4-7(5-10-13(17)18-15(22)26-10)2-3-8(9)25-12(20)6-11-14(21)19-16(23)27-11/h2-6H,1H3,(H2,17,18,22)(H,19,21,23)
InChIKeyVECQBGQXQXEMMZ-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.24
Rot. Bonds4

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

[4-[(4-imino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate (PubChem CID 140590193) has the molecular formula C16H11N3O6S2 and a molecular weight of 405.41 g/mol. Its IUPAC name is [4-[(4-imino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate.

Molecular Properties

Compound Name[4-[(4-imino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
PubChem CID140590193
Molecular FormulaC16H11N3O6S2
Molecular Weight405.41 g/mol
Exact Mass405.01
IUPAC Name[4-[(4-imino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
SMILES[H]/N=C1\NC(=O)SC1=Cc1ccc(OC(=O)C=C2SC(=O)NC2=O)c(OC)c1
InChIInChI=1S/C16H11N3O6S2/c1-24-9-4-7(5-10-13(17)18-15(22)26-10)2-3-8(9)25-12(20)6-11-14(21)19-16(23)27-11/h2-6H,1H3,(H2,17,18,22)(H,19,21,23)
InChIKeyVECQBGQXQXEMMZ-UHFFFAOYSA-N
XLogP2.24
TPSA134.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(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
[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-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 54114505
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
[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate
CID 50871142
methyl 5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoate
CID 11130135
[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate
CID 146026444
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(4-ethoxyphenyl)acetate
CID 138961586

Frequently Asked Questions

What is the IUPAC name of [4-[(4-imino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate?
The IUPAC name of [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) is [4-[(4-imino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate.
What is the SMILES notation for [4-[(4-imino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate?
The canonical SMILES for [4-[(4-imino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate is [H]/N=C1\NC(=O)SC1=Cc1ccc(OC(=O)C=C2SC(=O)NC2=O)c(OC)c1.
What is the InChIKey of [4-[(4-imino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate?
The InChIKey is VECQBGQXQXEMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O6S2/c1-24-9-4-7(5-10-13(17)18-15(22)26-10)2-3-8(9)25-12(20)6-11-14(21)19-16(23)27-11/h2-6H,1H3,(H2,17,18,22)(H,19,21,23).
What are the key properties of [4-[(4-imino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate?
[4-[(4-imino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate has a molecular weight of 405.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-imino-2-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate is sourced from PubChem (CID 140590193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).