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

C19H19N3O5S2 — CID 43863441

IUPAC2-[2-ethoxy-4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCCOc1cc(/C=C2/S/C(=N/c3nccs3)N(C)C2=O)ccc1OC(C)C(=O)O
InChIInChI=1S/C19H19N3O5S2/c1-4-26-14-9-12(5-6-13(14)27-11(2)17(24)25)10-15-16(23)22(3)19(29-15)21-18-20-7-8-28-18/h5-11H,4H2,1-3H3,(H,24,25)/b15-10+,21-19+
InChIKeySINKOZHAQYLTKO-PJWMCXKQSA-N
MW433.51 g/mol
LogP3.63
Rot. Bonds7

About 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

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 (PubChem CID 43863441) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID43863441
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Name2-[2-ethoxy-4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCCOc1cc(/C=C2/S/C(=N/c3nccs3)N(C)C2=O)ccc1OC(C)C(=O)O
InChIInChI=1S/C19H19N3O5S2/c1-4-26-14-9-12(5-6-13(14)27-11(2)17(24)25)10-15-16(23)22(3)19(29-15)21-18-20-7-8-28-18/h5-11H,4H2,1-3H3,(H,24,25)/b15-10+,21-19+
InChIKeySINKOZHAQYLTKO-PJWMCXKQSA-N
XLogP3.63
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2E,5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 18844216
2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 43863289
3-[4-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862158
(5E)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-fluorophenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485560
(2S)-2-[4-[(E)-[2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 6351327
(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
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-[2-ethoxy-4-[(E)-[(2E)-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43863611
2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43863617
2-[2-[(E)-[(2E)-3-methyl-4-oxo-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 43862538
(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354435

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(/C=C2/S/C(=N/c3nccs3)N(C)C2=O)ccc1OC(C)C(=O)O.
What is the InChIKey of 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?
The InChIKey is SINKOZHAQYLTKO-PJWMCXKQSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-4-26-14-9-12(5-6-13(14)27-11(2)17(24)25)10-15-16(23)22(3)19(29-15)21-18-20-7-8-28-18/h5-11H,4H2,1-3H3,(H,24,25)/b15-10+,21-19+.
What are the key properties of 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?
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 has a molecular weight of 433.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 43863441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).