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

C16H15NO5S — CID 137405363

IUPAC[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate
SMILESCOc1cc(C=C2SC(=O)NC2=O)ccc1OC(=O)C1CCC1
InChIInChI=1S/C16H15NO5S/c1-21-12-7-9(8-13-14(18)17-16(20)23-13)5-6-11(12)22-15(19)10-3-2-4-10/h5-8,10H,2-4H2,1H3,(H,17,18,20)
InChIKeyNMCNOUUCVGLMDJ-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.72
Rot. Bonds4

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

[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate (PubChem CID 137405363) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate
PubChem CID137405363
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate
SMILESCOc1cc(C=C2SC(=O)NC2=O)ccc1OC(=O)C1CCC1
InChIInChI=1S/C16H15NO5S/c1-21-12-7-9(8-13-14(18)17-16(20)23-13)5-6-11(12)22-15(19)10-3-2-4-10/h5-8,10H,2-4H2,1H3,(H,17,18,20)
InChIKeyNMCNOUUCVGLMDJ-UHFFFAOYSA-N
XLogP2.72
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate
CID 146026444
[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-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 138961603
(4-formyl-2-methoxyphenyl) cyclohexanecarboxylate
CID 4504529
[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
[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-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 54114505
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
CID 1307394
(5Z)-5-[[4-(3-cyclohexylpropoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836959

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate?
The IUPAC name of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate (CID 137405363) is [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate.
What is the SMILES notation for [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate?
The canonical SMILES for [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate is COc1cc(C=C2SC(=O)NC2=O)ccc1OC(=O)C1CCC1.
What is the InChIKey of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate?
The InChIKey is NMCNOUUCVGLMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-21-12-7-9(8-13-14(18)17-16(20)23-13)5-6-11(12)22-15(19)10-3-2-4-10/h5-8,10H,2-4H2,1H3,(H,17,18,20).
What are the key properties of [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate?
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate has a molecular weight of 333.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate is sourced from PubChem (CID 137405363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).