(2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C24H26N2O6S — CID 126016233

IUPAC(2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOCCCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)c(OC)c2)S/C1=N/c1ccccc1
InChIInChI=1S/C24H26N2O6S/c1-16(23(28)29)32-19-11-10-17(14-20(19)31-3)15-21-22(27)26(12-7-13-30-2)24(33-21)25-18-8-5-4-6-9-18/h4-6,8-11,14-16H,7,12-13H2,1-3H3,(H,28,29)/b21-15-,25-24+/t16-/m1/s1
InChIKeyHHKPPKQWIBROAM-MVSIYWRZSA-N
MW470.55 g/mol
LogP4.19
Rot. Bonds10

About (2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

(2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 126016233) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is (2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID126016233
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name(2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOCCCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)c(OC)c2)S/C1=N/c1ccccc1
InChIInChI=1S/C24H26N2O6S/c1-16(23(28)29)32-19-11-10-17(14-20(19)31-3)15-21-22(27)26(12-7-13-30-2)24(33-21)25-18-8-5-4-6-9-18/h4-6,8-11,14-16H,7,12-13H2,1-3H3,(H,28,29)/b21-15-,25-24+/t16-/m1/s1
InChIKeyHHKPPKQWIBROAM-MVSIYWRZSA-N
XLogP4.19
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

(2R)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 40989481
(2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126018597
(2R)-2-[4-[(Z)-[2-[4-(dimethylamino)phenyl]imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126027159
(2S)-2-[4-[(E)-[2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 6351327
4-[[(5E)-5-[[4-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 40989527
3-(2-methoxyethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5206727
3-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126018665
(2R)-2-[4-[(Z)-[3-(furan-2-ylmethyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126022397
2-[4-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 11988149
(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 2720807
2-[2-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 5226804
(2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 2178520

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 126016233) is (2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is COCCCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)c(OC)c2)S/C1=N/c1ccccc1.
What is the InChIKey of (2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is HHKPPKQWIBROAM-MVSIYWRZSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-16(23(28)29)32-19-11-10-17(14-20(19)31-3)15-21-22(27)26(12-7-13-30-2)24(33-21)25-18-8-5-4-6-9-18/h4-6,8-11,14-16H,7,12-13H2,1-3H3,(H,28,29)/b21-15-,25-24+/t16-/m1/s1.
What are the key properties of (2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
(2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 470.55 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 126016233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).