methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate

C18H16N2O6S2 — CID 17026335

IUPACmethyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N/N3C(=O)CSC3=S)cc2OC)o1
InChIInChI=1S/C18H16N2O6S2/c1-23-15-7-11(8-19-20-16(21)10-28-18(20)27)3-5-13(15)25-9-12-4-6-14(26-12)17(22)24-2/h3-8H,9-10H2,1-2H3/b19-8+
InChIKeyVXZMAALYYWWIFR-UFWORHAWSA-N
MW420.47 g/mol
LogP2.85
Rot. Bonds7

About methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate

methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate (PubChem CID 17026335) has the molecular formula C18H16N2O6S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate
PubChem CID17026335
Molecular FormulaC18H16N2O6S2
Molecular Weight420.47 g/mol
Exact Mass420.04
IUPAC Namemethyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N/N3C(=O)CSC3=S)cc2OC)o1
InChIInChI=1S/C18H16N2O6S2/c1-23-15-7-11(8-19-20-16(21)10-28-18(20)27)3-5-13(15)25-9-12-4-6-14(26-12)17(22)24-2/h3-8H,9-10H2,1-2H3/b19-8+
InChIKeyVXZMAALYYWWIFR-UFWORHAWSA-N
XLogP2.85
TPSA90.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6898426
[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenyl] furan-2-carboxylate
CID 23934391
3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5348807
methyl 5-[[2-ethoxy-4-[(Z)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 9058526
methyl 4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]benzoate
CID 6909012
methyl 5-[(2-methoxy-4-methylphenoxy)methyl]furan-2-carboxylate
CID 4193916
3-[(E)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17026288
methyl 5-[[2-ethoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 9014367
methyl 5-[(2-ethoxy-4-methanehydrazonoylphenoxy)methyl]furan-2-carboxylate
CID 78678985
methyl 5-[[2-methoxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate
CID 9015156
5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid
CID 6288190
methyl 5-[[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 168626507

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate (CID 17026335) is methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate is COC(=O)c1ccc(COc2ccc(/C=N/N3C(=O)CSC3=S)cc2OC)o1.
What is the InChIKey of methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate?
The InChIKey is VXZMAALYYWWIFR-UFWORHAWSA-N. The full InChI is InChI=1S/C18H16N2O6S2/c1-23-15-7-11(8-19-20-16(21)10-28-18(20)27)3-5-13(15)25-9-12-4-6-14(26-12)17(22)24-2/h3-8H,9-10H2,1-2H3/b19-8+.
What are the key properties of methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate?
methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 17026335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).