(2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid

C24H26N2O6S — CID 126018597

IUPAC(2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCCOc1ccc(/N=C2/S/C(=C\c3ccc(O[C@@H](C)C(=O)O)c(OC)c3)C(=O)N2CC)cc1
InChIInChI=1S/C24H26N2O6S/c1-5-26-22(27)21(33-24(26)25-17-8-10-18(11-9-17)31-6-2)14-16-7-12-19(20(13-16)30-4)32-15(3)23(28)29/h7-15H,5-6H2,1-4H3,(H,28,29)/b21-14-,25-24+/t15-/m0/s1
InChIKeyIJHSCVCXWOQRQR-CFYCDOGISA-N
MW470.55 g/mol
LogP4.57
Rot. Bonds9

About (2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid

(2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 126018597) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is (2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
PubChem CID126018597
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name(2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCCOc1ccc(/N=C2/S/C(=C\c3ccc(O[C@@H](C)C(=O)O)c(OC)c3)C(=O)N2CC)cc1
InChIInChI=1S/C24H26N2O6S/c1-5-26-22(27)21(33-24(26)25-17-8-10-18(11-9-17)31-6-2)14-16-7-12-19(20(13-16)30-4)32-15(3)23(28)29/h7-15H,5-6H2,1-4H3,(H,28,29)/b21-14-,25-24+/t15-/m0/s1
InChIKeyIJHSCVCXWOQRQR-CFYCDOGISA-N
XLogP4.57
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.57
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 (2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid with MolForge

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Related Compounds

(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
2-[4-[[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231709
(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
(2R)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 40989481
(2R)-2-[2-methoxy-4-[(Z)-[3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 126016233
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126245675
(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
4-[[4-[(Z)-[2-(4-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 21228476
4-[[(5E)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126068880
2-[4-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 11988149
(5E)-3-ethyl-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126249599

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (CID 126018597) is (2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is CCOc1ccc(/N=C2/S/C(=C\c3ccc(O[C@@H](C)C(=O)O)c(OC)c3)C(=O)N2CC)cc1.
What is the InChIKey of (2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is IJHSCVCXWOQRQR-CFYCDOGISA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-5-26-22(27)21(33-24(26)25-17-8-10-18(11-9-17)31-6-2)14-16-7-12-19(20(13-16)30-4)32-15(3)23(28)29/h7-15H,5-6H2,1-4H3,(H,28,29)/b21-14-,25-24+/t15-/m0/s1.
What are the key properties of (2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
(2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 470.55 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(Z)-[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126018597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).