2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C20H16NO4S2- — CID 2261463

IUPAC2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H17NO4S2/c22-18(23)13-25-16-8-6-15(7-9-16)12-17-19(24)21(20(26)27-17)11-10-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,22,23)/p-1/b17-12-
InChIKeyAIMOJVFIGVGHGV-ATVHPVEESA-M
MW398.49 g/mol
LogP2.26
Rot. Bonds7

About 2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 2261463) has the molecular formula C20H16NO4S2- and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID2261463
Molecular FormulaC20H16NO4S2-
Molecular Weight398.49 g/mol
Exact Mass398.05
IUPAC Name2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H17NO4S2/c22-18(23)13-25-16-8-6-15(7-9-16)12-17-19(24)21(20(26)27-17)11-10-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,22,23)/p-1/b17-12-
InChIKeyAIMOJVFIGVGHGV-ATVHPVEESA-M
XLogP2.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.26
H-Bond Donors ≤ 50
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'}

Analyze 2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

3-(2-phenylethyl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910408
5-[(4-ethoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3795048
(5E)-3-(2-phenylethyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2021423
N-(3,5-dichlorophenyl)-2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126268754
3-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 19198514
4-[[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 74527906
4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 119054003
2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2185782
N-(4-ethoxyphenyl)-2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126264297
(5Z)-5-[(4-octoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6304550
6-[(5Z)-4-oxo-5-[[4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195805
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910615

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 2261463) is 2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is O=C([O-])COc1ccc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc1.
What is the InChIKey of 2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is AIMOJVFIGVGHGV-ATVHPVEESA-M. The full InChI is InChI=1S/C20H17NO4S2/c22-18(23)13-25-16-8-6-15(7-9-16)12-17-19(24)21(20(26)27-17)11-10-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,22,23)/p-1/b17-12-.
What are the key properties of 2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 398.49 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 2261463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).