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

C20H17NO5S2 — CID 27411225

IUPAC2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1ccc(N2C(=O)/C(=C\c3ccc(OCC(=O)O)cc3)SC2=S)cc1
InChIInChI=1S/C20H17NO5S2/c1-2-25-15-9-5-14(6-10-15)21-19(24)17(28-20(21)27)11-13-3-7-16(8-4-13)26-12-18(22)23/h3-11H,2,12H2,1H3,(H,22,23)/b17-11+
InChIKeyFGJGBJZTAIFDLK-GZTJUZNOSA-N
MW415.49 g/mol
LogP3.95
Rot. Bonds7

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

2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 27411225) has the molecular formula C20H17NO5S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID27411225
Molecular FormulaC20H17NO5S2
Molecular Weight415.49 g/mol
Exact Mass415.05
IUPAC Name2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCCOc1ccc(N2C(=O)/C(=C\c3ccc(OCC(=O)O)cc3)SC2=S)cc1
InChIInChI=1S/C20H17NO5S2/c1-2-25-15-9-5-14(6-10-15)21-19(24)17(28-20(21)27)11-13-3-7-16(8-4-13)26-12-18(22)23/h3-11H,2,12H2,1H3,(H,22,23)/b17-11+
InChIKeyFGJGBJZTAIFDLK-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

2-[4-[(E)-[3-(4-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411257
2-[4-[(E)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411227
2-[4-[(E)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411249
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1390293
(5E)-3-(4-ethoxyphenyl)-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96874701
(5Z)-3-(4-ethoxyphenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6023649
2-[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411243
(5E)-3-(4-ethoxyphenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2719603
4-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzoic acid
CID 4762033
N-(2,6-dimethylphenyl)-2-[4-[(Z)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126268716
2-[4-[(E)-[3-(3-chloro-4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126348134
2-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 3411571

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 27411225) is 2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is CCOc1ccc(N2C(=O)/C(=C\c3ccc(OCC(=O)O)cc3)SC2=S)cc1.
What is the InChIKey of 2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is FGJGBJZTAIFDLK-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H17NO5S2/c1-2-25-15-9-5-14(6-10-15)21-19(24)17(28-20(21)27)11-13-3-7-16(8-4-13)26-12-18(22)23/h3-11H,2,12H2,1H3,(H,22,23)/b17-11+.
What are the key properties of 2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic 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 2-[4-[(E)-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 27411225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).