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

C17H13NO6S2 — CID 3445411

IUPAC5-[[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(C=C2SC(=S)NC2=O)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C17H13NO6S2/c1-22-13-6-9(7-14-15(19)18-17(25)26-14)2-4-11(13)23-8-10-3-5-12(24-10)16(20)21/h2-7H,8H2,1H3,(H,20,21)(H,18,19,25)
InChIKeyJOIFCECGHBUWPF-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.05
Rot. Bonds6

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

5-[[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 3445411) has the molecular formula C17H13NO6S2 and a molecular weight of 391.43 g/mol. Its IUPAC name is 5-[[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
PubChem CID3445411
Molecular FormulaC17H13NO6S2
Molecular Weight391.43 g/mol
Exact Mass391.02
IUPAC Name5-[[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(C=C2SC(=S)NC2=O)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C17H13NO6S2/c1-22-13-6-9(7-14-15(19)18-17(25)26-14)2-4-11(13)23-8-10-3-5-12(24-10)16(20)21/h2-7H,8H2,1H3,(H,20,21)(H,18,19,25)
InChIKeyJOIFCECGHBUWPF-UHFFFAOYSA-N
XLogP3.05
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
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'}

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Related Compounds

5-[[2-methoxy-4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3896073
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-[[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
5-[(4-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylic acid
CID 1266840
5-[[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 124549584
(5E)-5-[[3-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201206
5-[[2-ethoxy-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 135495994
5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71834755
5-[[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2844821
[2-methoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
CID 1307394
5-[[2-ethoxy-4-[[2-(2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 135464748
methyl 5-[[4-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 135538504

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid (CID 3445411) is 5-[[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid is COc1cc(C=C2SC(=S)NC2=O)ccc1OCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is JOIFCECGHBUWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO6S2/c1-22-13-6-9(7-14-15(19)18-17(25)26-14)2-4-11(13)23-8-10-3-5-12(24-10)16(20)21/h2-7H,8H2,1H3,(H,20,21)(H,18,19,25).
What are the key properties of 5-[[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid?
5-[[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 391.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 3445411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).