2-[2-ethoxy-4-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C20H17FN2O4S2 — CID 126221722

IUPAC2-[2-ethoxy-4-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCCOc1cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)ccc1OCC(N)=O
InChIInChI=1S/C20H17FN2O4S2/c1-2-26-16-8-12(6-7-15(16)27-11-18(22)24)9-17-19(25)23(20(28)29-17)14-5-3-4-13(21)10-14/h3-10H,2,11H2,1H3,(H2,22,24)/b17-9+
InChIKeyAJOTVZMCVNVAPY-RQZCQDPDSA-N
MW432.50 g/mol
LogP3.49
Rot. Bonds7

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

2-[2-ethoxy-4-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126221722) has the molecular formula C20H17FN2O4S2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
PubChem CID126221722
Molecular FormulaC20H17FN2O4S2
Molecular Weight432.50 g/mol
Exact Mass432.06
IUPAC Name2-[2-ethoxy-4-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCCOc1cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)ccc1OCC(N)=O
InChIInChI=1S/C20H17FN2O4S2/c1-2-26-16-8-12(6-7-15(16)27-11-18(22)24)9-17-19(25)23(20(28)29-17)14-5-3-4-13(21)10-14/h3-10H,2,11H2,1H3,(H2,22,24)/b17-9+
InChIKeyAJOTVZMCVNVAPY-RQZCQDPDSA-N
XLogP3.49
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.49
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

(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335065
2-[2-ethoxy-4-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126217222
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1420288
ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 50873229
2-[2-ethoxy-4-[(E)-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126221978
2-[4-[(E)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 27421273
(5E)-5-[(3-ethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345682
(5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336018
2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126271642
2-[2-ethoxy-4-[(Z)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126269809
N-(3,5-dimethylphenyl)-2-[2-ethoxy-4-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126271230
2-[(5E)-5-[[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126243930

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of 2-[2-ethoxy-4-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126221722) is 2-[2-ethoxy-4-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is CCOc1cc(/C=C2/SC(=S)N(c3cccc(F)c3)C2=O)ccc1OCC(N)=O.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is AJOTVZMCVNVAPY-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H17FN2O4S2/c1-2-26-16-8-12(6-7-15(16)27-11-18(22)24)9-17-19(25)23(20(28)29-17)14-5-3-4-13(21)10-14/h3-10H,2,11H2,1H3,(H2,22,24)/b17-9+.
What are the key properties of 2-[2-ethoxy-4-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
2-[2-ethoxy-4-[(E)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 432.50 g/mol, XLogP of 3.49, 7 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)-[3-(3-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126221722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).