(2S)-2-[2-methoxy-4-[(Z)-[3-methyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C24H26N2O5S — CID 126017522

IUPAC(2S)-2-[2-methoxy-4-[(Z)-[3-methyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1cc(/C=C2\S/C(=N\c3c(C)cc(C)cc3C)N(C)C2=O)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C24H26N2O5S/c1-13-9-14(2)21(15(3)10-13)25-24-26(5)22(27)20(32-24)12-17-7-8-18(19(11-17)30-6)31-16(4)23(28)29/h7-12,16H,1-6H3,(H,28,29)/b20-12-,25-24-/t16-/m0/s1
InChIKeyDTUABLZDFNKORA-FCHCOSLTSA-N
MW454.55 g/mol
LogP4.71
Rot. Bonds6

About (2S)-2-[2-methoxy-4-[(Z)-[3-methyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

(2S)-2-[2-methoxy-4-[(Z)-[3-methyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 126017522) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is (2S)-2-[2-methoxy-4-[(Z)-[3-methyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-methoxy-4-[(Z)-[3-methyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID126017522
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name(2S)-2-[2-methoxy-4-[(Z)-[3-methyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1cc(/C=C2\S/C(=N\c3c(C)cc(C)cc3C)N(C)C2=O)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C24H26N2O5S/c1-13-9-14(2)21(15(3)10-13)25-24-26(5)22(27)20(32-24)12-17-7-8-18(19(11-17)30-6)31-16(4)23(28)29/h7-12,16H,1-6H3,(H,28,29)/b20-12-,25-24-/t16-/m0/s1
InChIKeyDTUABLZDFNKORA-FCHCOSLTSA-N
XLogP4.71
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[2-methoxy-4-[(Z)-[3-methyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

(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-[[(5Z)-5-[[4-[(1R)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126018665
2-[4-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 11988149
2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 43863162
(2R)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 40989481
2-[2-ethoxy-4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43863441
2-[4-[(E)-[3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 43863166
(2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 126016233
2-(2,6-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 4026133
(2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126018597
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 3661389

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-methoxy-4-[(Z)-[3-methyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-methoxy-4-[(Z)-[3-methyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 126017522) is (2S)-2-[2-methoxy-4-[(Z)-[3-methyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-methoxy-4-[(Z)-[3-methyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-methoxy-4-[(Z)-[3-methyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is COc1cc(/C=C2\S/C(=N\c3c(C)cc(C)cc3C)N(C)C2=O)ccc1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-methoxy-4-[(Z)-[3-methyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is DTUABLZDFNKORA-FCHCOSLTSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-13-9-14(2)21(15(3)10-13)25-24-26(5)22(27)20(32-24)12-17-7-8-18(19(11-17)30-6)31-16(4)23(28)29/h7-12,16H,1-6H3,(H,28,29)/b20-12-,25-24-/t16-/m0/s1.
What are the key properties of (2S)-2-[2-methoxy-4-[(Z)-[3-methyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
(2S)-2-[2-methoxy-4-[(Z)-[3-methyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 454.55 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-methoxy-4-[(Z)-[3-methyl-4-oxo-2-(2,4,6-trimethylphenyl)imino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 126017522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).