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

C19H18N2O6S — CID 124549584

IUPAC5-[[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESC/N=C1/S/C(=C\c2ccc(OCc3ccc(C(=O)O)o3)c(OC)c2)C(=O)N1C
InChIInChI=1S/C19H18N2O6S/c1-20-19-21(2)17(22)16(28-19)9-11-4-6-13(15(8-11)25-3)26-10-12-5-7-14(27-12)18(23)24/h4-9H,10H2,1-3H3,(H,23,24)/b16-9-,20-19+
InChIKeyDCCUXTSCVRSDTM-DCVQPNPVSA-N
MW402.43 g/mol
LogP3.10
Rot. Bonds6

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

5-[[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 124549584) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is 5-[[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
PubChem CID124549584
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name5-[[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESC/N=C1/S/C(=C\c2ccc(OCc3ccc(C(=O)O)o3)c(OC)c2)C(=O)N1C
InChIInChI=1S/C19H18N2O6S/c1-20-19-21(2)17(22)16(28-19)9-11-4-6-13(15(8-11)25-3)26-10-12-5-7-14(27-12)18(23)24/h4-9H,10H2,1-3H3,(H,23,24)/b16-9-,20-19+
InChIKeyDCCUXTSCVRSDTM-DCVQPNPVSA-N
XLogP3.10
TPSA101.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[[2-methoxy-4-[(Z)-[3-methyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 126391637
5-[[2-methoxy-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3445411
5-[[2-methoxy-4-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 126391012
5-[(4-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylic acid
CID 1266840
4-[[2-methoxy-4-[[2-(4-methoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 4764847
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)-[3-[2-(4-bromoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126391309
methyl 5-[[2-methoxy-4-[[4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 4999970
methyl 5-[[2-methoxy-4-[[3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 3438345
methyl 5-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 3347422
5-[[2-methoxy-4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]furan-2-carboxylic acid
CID 6288190
3-[[(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208282

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 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) is 5-[[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid is C/N=C1/S/C(=C\c2ccc(OCc3ccc(C(=O)O)o3)c(OC)c2)C(=O)N1C.
What is the InChIKey of 5-[[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is DCCUXTSCVRSDTM-DCVQPNPVSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-20-19-21(2)17(22)16(28-19)9-11-4-6-13(15(8-11)25-3)26-10-12-5-7-14(27-12)18(23)24/h4-9H,10H2,1-3H3,(H,23,24)/b16-9-,20-19+.
What are the key properties of 5-[[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid?
5-[[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 402.43 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 124549584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).