2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid

C13H12N2O5S2 — CID 126356447

IUPAC2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid
SMILESCOc1cccc(/C=N/N2C(=O)CSC2=S)c1OCC(=O)O
InChIInChI=1S/C13H12N2O5S2/c1-19-9-4-2-3-8(12(9)20-6-11(17)18)5-14-15-10(16)7-22-13(15)21/h2-5H,6-7H2,1H3,(H,17,18)/b14-5+
InChIKeySGAXPPBUWZKRRT-LHHJGKSTSA-N
MW340.38 g/mol
LogP1.35
Rot. Bonds6

About 2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid

2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid (PubChem CID 126356447) has the molecular formula C13H12N2O5S2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid
PubChem CID126356447
Molecular FormulaC13H12N2O5S2
Molecular Weight340.38 g/mol
Exact Mass340.02
IUPAC Name2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid
SMILESCOc1cccc(/C=N/N2C(=O)CSC2=S)c1OCC(=O)O
InChIInChI=1S/C13H12N2O5S2/c1-19-9-4-2-3-8(12(9)20-6-11(17)18)5-14-15-10(16)7-22-13(15)21/h2-5H,6-7H2,1H3,(H,17,18)/b14-5+
InChIKeySGAXPPBUWZKRRT-LHHJGKSTSA-N
XLogP1.35
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19589115
2-sulfanylidene-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
CID 23848886
2-sulfanylidene-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
CID 124581257
3-[(E)-[2-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351183
2-(2-formyl-6-methoxyphenoxy)acetic acid
CID 737589
2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 14461582
2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 1298042
3-[(E)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334949
3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23883962
2-[2-methoxy-6-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126346451
3-(quinolin-8-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4893215
methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 17026335

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid (CID 126356447) is 2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid is COc1cccc(/C=N/N2C(=O)CSC2=S)c1OCC(=O)O.
What is the InChIKey of 2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid?
The InChIKey is SGAXPPBUWZKRRT-LHHJGKSTSA-N. The full InChI is InChI=1S/C13H12N2O5S2/c1-19-9-4-2-3-8(12(9)20-6-11(17)18)5-14-15-10(16)7-22-13(15)21/h2-5H,6-7H2,1H3,(H,17,18)/b14-5+.
What are the key properties of 2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid?
2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid has a molecular weight of 340.38 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-6-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 126356447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).