2-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid

C22H19NO6S2 — CID 43863114

IUPAC2-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=C2/SC(=S)N(c3cccc(C(C)=O)c3)C2=O)ccc1OC(C)C(=O)O
InChIInChI=1S/C22H19NO6S2/c1-12(24)15-5-4-6-16(11-15)23-20(25)19(31-22(23)30)10-14-7-8-17(18(9-14)28-3)29-13(2)21(26)27/h4-11,13H,1-3H3,(H,26,27)/b19-10+
InChIKeyZYMKYKLQPRNFIE-VXLYETTFSA-N
MW457.53 g/mol
LogP4.16
Rot. Bonds7

About 2-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid

2-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 43863114) has the molecular formula C22H19NO6S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
PubChem CID43863114
Molecular FormulaC22H19NO6S2
Molecular Weight457.53 g/mol
Exact Mass457.07
IUPAC Name2-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=C2/SC(=S)N(c3cccc(C(C)=O)c3)C2=O)ccc1OC(C)C(=O)O
InChIInChI=1S/C22H19NO6S2/c1-12(24)15-5-4-6-16(11-15)23-20(25)19(31-22(23)30)10-14-7-8-17(18(9-14)28-3)29-13(2)21(26)27/h4-11,13H,1-3H3,(H,26,27)/b19-10+
InChIKeyZYMKYKLQPRNFIE-VXLYETTFSA-N
XLogP4.16
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862382
3-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 27418420
2-[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 43863106
2-[4-[(E)-[3-(4-acetamidophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 43863118
(5Z)-3-(3-acetylphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528392
2-[4-[(E)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 43863162
3-[(5Z)-5-[[2-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 43861385
3-[5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2791480
3-[(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 45326942
(2S)-2-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 2178520
(5Z)-3-(3-acetylphenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528124
methyl 4-[[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4514932

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of 2-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (CID 43863114) is 2-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is COc1cc(/C=C2/SC(=S)N(c3cccc(C(C)=O)c3)C2=O)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is ZYMKYKLQPRNFIE-VXLYETTFSA-N. The full InChI is InChI=1S/C22H19NO6S2/c1-12(24)15-5-4-6-16(11-15)23-20(25)19(31-22(23)30)10-14-7-8-17(18(9-14)28-3)29-13(2)21(26)27/h4-11,13H,1-3H3,(H,26,27)/b19-10+.
What are the key properties of 2-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?
2-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 457.53 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 43863114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).