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

C12H11NO6S2 — CID 50871142

IUPAC[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1cc(/C=C2/SC(=O)NC2=O)ccc1OS(C)(=O)=O
InChIInChI=1S/C12H11NO6S2/c1-18-9-5-7(3-4-8(9)19-21(2,16)17)6-10-11(14)13-12(15)20-10/h3-6H,1-2H3,(H,13,14,15)/b10-6+
InChIKeyIRJDMXCQRXHIRE-UXBLZVDNSA-N
MW329.36 g/mol
LogP1.36
Rot. Bonds4

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

[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 50871142) has the molecular formula C12H11NO6S2 and a molecular weight of 329.36 g/mol. Its IUPAC name is [4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID50871142
Molecular FormulaC12H11NO6S2
Molecular Weight329.36 g/mol
Exact Mass329.00
IUPAC Name[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1cc(/C=C2/SC(=O)NC2=O)ccc1OS(C)(=O)=O
InChIInChI=1S/C12H11NO6S2/c1-18-9-5-7(3-4-8(9)19-21(2,16)17)6-10-11(14)13-12(15)20-10/h3-6H,1-2H3,(H,13,14,15)/b10-6+
InChIKeyIRJDMXCQRXHIRE-UXBLZVDNSA-N
XLogP1.36
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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
(5E)-5-[[4-(2-bromo-4-methylsulfonylphenoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87380939
methyl 5-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxybenzoate
CID 11130135
[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
5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3100428
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 158844505
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate
CID 137405363
(5E)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2277908
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 138961603
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-iodobenzoate
CID 3686870
[2-methoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 2287924

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate (CID 50871142) is [4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate is COc1cc(/C=C2/SC(=O)NC2=O)ccc1OS(C)(=O)=O.
What is the InChIKey of [4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is IRJDMXCQRXHIRE-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H11NO6S2/c1-18-9-5-7(3-4-8(9)19-21(2,16)17)6-10-11(14)13-12(15)20-10/h3-6H,1-2H3,(H,13,14,15)/b10-6+.
What are the key properties of [4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate?
[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 329.36 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 50871142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).