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

C20H17NO5S2 — CID 27417896

IUPAC3-[2-[(E)-[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1cccc(N2C(=O)/C(=C\c3ccccc3OCCC(=O)O)SC2=S)c1
InChIInChI=1S/C20H17NO5S2/c1-25-15-7-4-6-14(12-15)21-19(24)17(28-20(21)27)11-13-5-2-3-8-16(13)26-10-9-18(22)23/h2-8,11-12H,9-10H2,1H3,(H,22,23)/b17-11+
InChIKeyCKNWWLTYRZDYOF-GZTJUZNOSA-N
MW415.49 g/mol
LogP3.95
Rot. Bonds7

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

3-[2-[(E)-[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 27417896) has the molecular formula C20H17NO5S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[2-[(E)-[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E)-[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID27417896
Molecular FormulaC20H17NO5S2
Molecular Weight415.49 g/mol
Exact Mass415.05
IUPAC Name3-[2-[(E)-[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCOc1cccc(N2C(=O)/C(=C\c3ccccc3OCCC(=O)O)SC2=S)c1
InChIInChI=1S/C20H17NO5S2/c1-25-15-7-4-6-14(12-15)21-19(24)17(28-20(21)27)11-13-5-2-3-8-16(13)26-10-9-18(22)23/h2-8,11-12H,9-10H2,1H3,(H,22,23)/b17-11+
InChIKeyCKNWWLTYRZDYOF-GZTJUZNOSA-N
XLogP3.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[2-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27417974
5-[[5-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4529782
5-[[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2923237
3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2892255
3-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1201364
3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27409905
3-[4-[(E)-[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 27418420
3-[3-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413570
(5E)-3-(3-hydroxyphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1418273
3-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206498
3-[3-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413618
(5Z)-3-(3-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1394395

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 3-[2-[(E)-[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 27417896) is 3-[2-[(E)-[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-[(E)-[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[2-[(E)-[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is COc1cccc(N2C(=O)/C(=C\c3ccccc3OCCC(=O)O)SC2=S)c1.
What is the InChIKey of 3-[2-[(E)-[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is CKNWWLTYRZDYOF-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H17NO5S2/c1-25-15-7-4-6-14(12-15)21-19(24)17(28-20(21)27)11-13-5-2-3-8-16(13)26-10-9-18(22)23/h2-8,11-12H,9-10H2,1H3,(H,22,23)/b17-11+.
What are the key properties of 3-[2-[(E)-[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
3-[2-[(E)-[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 415.49 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 27417896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).