5-[[2-methoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid

C24H20N2O6S — CID 135485398

IUPAC5-[[2-methoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(C=C2S/C(=N\c3ccccc3C)NC2=O)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C24H20N2O6S/c1-14-5-3-4-6-17(14)25-24-26-22(27)21(33-24)12-15-7-9-18(20(11-15)30-2)31-13-16-8-10-19(32-16)23(28)29/h3-12H,13H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeySFFVPLSDQQJXMQ-UHFFFAOYSA-N
MW464.50 g/mol
LogP4.77
Rot. Bonds7

About 5-[[2-methoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid

5-[[2-methoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 135485398) has the molecular formula C24H20N2O6S and a molecular weight of 464.50 g/mol. Its IUPAC name is 5-[[2-methoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-methoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
PubChem CID135485398
Molecular FormulaC24H20N2O6S
Molecular Weight464.50 g/mol
Exact Mass464.10
IUPAC Name5-[[2-methoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(C=C2S/C(=N\c3ccccc3C)NC2=O)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C24H20N2O6S/c1-14-5-3-4-6-17(14)25-24-26-22(27)21(33-24)12-15-7-9-18(20(11-15)30-2)31-13-16-8-10-19(32-16)23(28)29/h3-12H,13H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeySFFVPLSDQQJXMQ-UHFFFAOYSA-N
XLogP4.77
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[2-ethoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 135464748
5-[[4-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 137137639
methyl 5-[[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 135536887
5-[[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3445411
5-[[2-ethoxy-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 135495994
methyl 5-[[4-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 135538504
methyl 5-[[4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 135733861
3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135522790
4-[[4-[(E)-[2-(4-bromo-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 137044081
4-[[4-[(E)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 137044372
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500978
5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486971

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-methoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid (CID 135485398) is 5-[[2-methoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-methoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-methoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid is COc1cc(C=C2S/C(=N\c3ccccc3C)NC2=O)ccc1OCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[2-methoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is SFFVPLSDQQJXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O6S/c1-14-5-3-4-6-17(14)25-24-26-22(27)21(33-24)12-15-7-9-18(20(11-15)30-2)31-13-16-8-10-19(32-16)23(28)29/h3-12H,13H2,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of 5-[[2-methoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?
5-[[2-methoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 464.50 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 135485398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).