2-[2-ethoxy-4-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C22H21NO5S2 — CID 43863271

IUPAC2-[2-ethoxy-4-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=C2/SC(=S)N(C(C)c3ccccc3)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C22H21NO5S2/c1-3-27-18-11-15(9-10-17(18)28-13-20(24)25)12-19-21(26)23(22(29)30-19)14(2)16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H,24,25)/b19-12+
InChIKeyKINPWKFLKCLLQL-XDHOZWIPSA-N
MW443.55 g/mol
LogP4.51
Rot. Bonds8

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

2-[2-ethoxy-4-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 43863271) has the molecular formula C22H21NO5S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID43863271
Molecular FormulaC22H21NO5S2
Molecular Weight443.55 g/mol
Exact Mass443.09
IUPAC Name2-[2-ethoxy-4-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(/C=C2/SC(=S)N(C(C)c3ccccc3)C2=O)ccc1OCC(=O)O
InChIInChI=1S/C22H21NO5S2/c1-3-27-18-11-15(9-10-17(18)28-13-20(24)25)12-19-21(26)23(22(29)30-19)14(2)16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H,24,25)/b19-12+
InChIKeyKINPWKFLKCLLQL-XDHOZWIPSA-N
XLogP4.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.51
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

2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126254319
N-(4-chlorophenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126235953
N-(2,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126254385
N-(3,4-dichlorophenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126248220
N-(2,4-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126254383
N-(3-chlorophenyl)-2-[2-ethoxy-4-[(Z)-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126242675
2-[2-ethoxy-4-[(E)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27421323
5-[(3,4-diethoxyphenyl)methylidene]-3-(3-oxobutan-2-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 158946516
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132043
2-[(5E)-5-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197708
(2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 9153286
2-[(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 19197700

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 43863271) is 2-[2-ethoxy-4-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is CCOc1cc(/C=C2/SC(=S)N(C(C)c3ccccc3)C2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is KINPWKFLKCLLQL-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H21NO5S2/c1-3-27-18-11-15(9-10-17(18)28-13-20(24)25)12-19-21(26)23(22(29)30-19)14(2)16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H,24,25)/b19-12+.
What are the key properties of 2-[2-ethoxy-4-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[2-ethoxy-4-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 443.55 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 43863271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).