5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid

C21H19NO5S — CID 126390806

IUPAC5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(/C=N/c2ccccc2SC)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C21H19NO5S/c1-25-19-11-14(12-22-16-5-3-4-6-20(16)28-2)7-9-17(19)26-13-15-8-10-18(27-15)21(23)24/h3-12H,13H2,1-2H3,(H,23,24)/b22-12+
InChIKeyRQWGMAPALRNFDY-WSDLNYQXSA-N
MW397.45 g/mol
LogP5.04
Rot. Bonds8

About 5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid

5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 126390806) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid
PubChem CID126390806
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(/C=N/c2ccccc2SC)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C21H19NO5S/c1-25-19-11-14(12-22-16-5-3-4-6-20(16)28-2)7-9-17(19)26-13-15-8-10-18(27-15)21(23)24/h3-12H,13H2,1-2H3,(H,23,24)/b22-12+
InChIKeyRQWGMAPALRNFDY-WSDLNYQXSA-N
XLogP5.04
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 23763275
5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126390891
5-[[4-[(3-fluorophenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126390502
5-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126391051
5-[(4-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylic acid
CID 1266840
5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3900269
5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid
CID 6288190
5-[[2-methoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3376365
5-[[2-methoxy-4-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 124549673
5-[[2-methoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 135485398
5-[[2-methoxy-4-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3501594
5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 4536283

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid (CID 126390806) is 5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid is COc1cc(/C=N/c2ccccc2SC)ccc1OCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is RQWGMAPALRNFDY-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-25-19-11-14(12-22-16-5-3-4-6-20(16)28-2)7-9-17(19)26-13-15-8-10-18(27-15)21(23)24/h3-12H,13H2,1-2H3,(H,23,24)/b22-12+.
What are the key properties of 5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid?
5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 397.45 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 126390806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).