2-[2-methoxy-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

C13H10NO5S2- — CID 2183604

IUPAC2-[2-methoxy-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILESCOc1cccc(/C=C2\SC(=S)NC2=O)c1OCC(=O)[O-]
InChIInChI=1S/C13H11NO5S2/c1-18-8-4-2-3-7(11(8)19-6-10(15)16)5-9-12(17)14-13(20)21-9/h2-5H,6H2,1H3,(H,15,16)(H,14,17,20)/p-1/b9-5-
InChIKeyWXPSMJWFXALCSG-UITAMQMPSA-M
MW324.36 g/mol
LogP0.31
Rot. Bonds5

About 2-[2-methoxy-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate

2-[2-methoxy-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (PubChem CID 2183604) has the molecular formula C13H10NO5S2- and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[2-methoxy-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-methoxy-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
PubChem CID2183604
Molecular FormulaC13H10NO5S2-
Molecular Weight324.36 g/mol
Exact Mass324.00
IUPAC Name2-[2-methoxy-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILESCOc1cccc(/C=C2\SC(=S)NC2=O)c1OCC(=O)[O-]
InChIInChI=1S/C13H11NO5S2/c1-18-8-4-2-3-7(11(8)19-6-10(15)16)5-9-12(17)14-13(20)21-9/h2-5H,6H2,1H3,(H,15,16)(H,14,17,20)/p-1/b9-5-
InChIKeyWXPSMJWFXALCSG-UITAMQMPSA-M
XLogP0.31
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[2-methoxy-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate with MolForge

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Related Compounds

2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 1298042
5-[[3-methoxy-2-[3-(2-methylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907042
(5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7946630
5-[(4-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2864374
(5Z)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206905
5-[[2-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907024
(5Z)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1354136
[2-methoxy-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
CID 2928269
5-[[2-[3-(4-butan-2-ylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906912
2-(2-formyl-6-methoxyphenoxy)acetate
CID 6933847
2-[2-[(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 7323920
(5Z)-5-[[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2278232

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The IUPAC name of 2-[2-methoxy-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate (CID 2183604) is 2-[2-methoxy-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-methoxy-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for 2-[2-methoxy-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is COc1cccc(/C=C2\SC(=S)NC2=O)c1OCC(=O)[O-].
What is the InChIKey of 2-[2-methoxy-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
The InChIKey is WXPSMJWFXALCSG-UITAMQMPSA-M. The full InChI is InChI=1S/C13H11NO5S2/c1-18-8-4-2-3-7(11(8)19-6-10(15)16)5-9-12(17)14-13(20)21-9/h2-5H,6H2,1H3,(H,15,16)(H,14,17,20)/p-1/b9-5-.
What are the key properties of 2-[2-methoxy-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate?
2-[2-methoxy-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate has a molecular weight of 324.36 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 2183604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).