(5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C20H17ClFNO3S2 — CID 2271412

IUPAC(5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)SC1=S
InChIInChI=1S/C20H17ClFNO3S2/c1-3-23-19(24)17(28-20(23)27)10-12-8-14(21)18(16(9-12)25-2)26-11-13-6-4-5-7-15(13)22/h4-10H,3,11H2,1-2H3/b17-10+
InChIKeyLUQBRUXOHVKGPK-LICLKQGHSA-N
MW437.95 g/mol
LogP5.29
Rot. Bonds6

About (5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2271412) has the molecular formula C20H17ClFNO3S2 and a molecular weight of 437.95 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2271412
Molecular FormulaC20H17ClFNO3S2
Molecular Weight437.95 g/mol
Exact Mass437.03
IUPAC Name(5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)SC1=S
InChIInChI=1S/C20H17ClFNO3S2/c1-3-23-19(24)17(28-20(23)27)10-12-8-14(21)18(16(9-12)25-2)26-11-13-6-4-5-7-15(13)22/h4-10H,3,11H2,1-2H3/b17-10+
InChIKeyLUQBRUXOHVKGPK-LICLKQGHSA-N
XLogP5.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-benzyl-5-(3-chloro-4-hydroxy-5-methoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 1341927
(5E)-5-({3-chloro-4-[(4-fluorophenyl)methoxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1278132
5-[4-(2-Chloro-4-trifluoromethylphenoxy)-3-methoxybenzylidene]thiazolidine-2,4-dione
CID 25008854
(2Z,5Z)-5-(3-chloro-4,5-dimethoxybenzylidene)-3-ethyl-2-(ethylimino)-1,3-thiazolidin-4-one
CID 1814421
(5-{3-[(4-Chlorobenzyl)oxy]-4-methoxybenzylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)acetic acid
CID 2203857
(5Z)-5-[[3-chloro-4-(2-cyclohexylethoxy)-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836532
2-[(5Z)-5-[[4-benzyloxy-3-[(3-chlorophenyl)methoxy]phenyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetic acid
CID 6479746
3-((5E)-5-{4-[(4-Chlorobenzyl)oxy]-3-ethoxybenzylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-YL)propanoic acid
CID 1544006
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1342061
(5E)-5-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273907
(5Z)-5-[[2-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277683
(5E)-5-(3-chloro-4,5-diethoxybenzylidene)-1,3-thiazolidine-2,4-dione
CID 1232220

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2271412) is (5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)SC1=S.
What is the InChIKey of (5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LUQBRUXOHVKGPK-LICLKQGHSA-N. The full InChI is InChI=1S/C20H17ClFNO3S2/c1-3-23-19(24)17(28-20(23)27)10-12-8-14(21)18(16(9-12)25-2)26-11-13-6-4-5-7-15(13)22/h4-10H,3,11H2,1-2H3/b17-10+.
What are the key properties of (5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 437.95 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2271412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).