2-[(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

C22H17NO5S2 — CID 20850096

IUPAC2-[(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
SMILESC#CCOc1ccc(/C=C2/SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C22H17NO5S2/c1-3-11-28-16-10-9-14(12-17(16)27-2)13-18-20(24)23(22(29)30-18)19(21(25)26)15-7-5-4-6-8-15/h1,4-10,12-13,19H,11H2,2H3,(H,25,26)/b18-13+
InChIKeyGYPCPQJNOQQEHW-QGOAFFKASA-N
MW439.51 g/mol
LogP3.73
Rot. Bonds7

About 2-[(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

2-[(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 20850096) has the molecular formula C22H17NO5S2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
PubChem CID20850096
Molecular FormulaC22H17NO5S2
Molecular Weight439.51 g/mol
Exact Mass439.05
IUPAC Name2-[(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
SMILESC#CCOc1ccc(/C=C2/SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C22H17NO5S2/c1-3-11-28-16-10-9-14(12-17(16)27-2)13-18-20(24)23(22(29)30-18)19(21(25)26)15-7-5-4-6-8-15/h1,4-10,12-13,19H,11H2,2H3,(H,25,26)/b18-13+
InChIKeyGYPCPQJNOQQEHW-QGOAFFKASA-N
XLogP3.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.73
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 6027693
2-[(5Z)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197597
(2S)-2-[(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 34926012
(2R)-2-[(5E)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 98171617
2-[(5E)-5-[[3-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197631
2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 3957825
2-[(5E)-5-[[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197628
2-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197626
methyl 2-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197757
methyl 2-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197788
methyl 2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197789
propyl 2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19198222

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The IUPAC name of 2-[(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 20850096) is 2-[(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is C#CCOc1ccc(/C=C2/SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)cc1OC.
What is the InChIKey of 2-[(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The InChIKey is GYPCPQJNOQQEHW-QGOAFFKASA-N. The full InChI is InChI=1S/C22H17NO5S2/c1-3-11-28-16-10-9-14(12-17(16)27-2)13-18-20(24)23(22(29)30-18)19(21(25)26)15-7-5-4-6-8-15/h1,4-10,12-13,19H,11H2,2H3,(H,25,26)/b18-13+.
What are the key properties of 2-[(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
2-[(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 439.51 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 20850096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).