5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H14FNO3S2 — CID 2770030

IUPAC5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2SC(=S)N(c3ccc(F)cc3)C2=O)ccc1O
InChIInChI=1S/C18H14FNO3S2/c1-2-23-15-9-11(3-8-14(15)21)10-16-17(22)20(18(24)25-16)13-6-4-12(19)5-7-13/h3-10,21H,2H2,1H3
InChIKeyWCKDAASSQMXJGK-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.34
Rot. Bonds4

About 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2770030) has the molecular formula C18H14FNO3S2 and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2770030
Molecular FormulaC18H14FNO3S2
Molecular Weight375.45 g/mol
Exact Mass375.04
IUPAC Name5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(C=C2SC(=S)N(c3ccc(F)cc3)C2=O)ccc1O
InChIInChI=1S/C18H14FNO3S2/c1-2-23-15-9-11(3-8-14(15)21)10-16-17(22)20(18(24)25-16)13-6-4-12(19)5-7-13/h3-10,21H,2H2,1H3
InChIKeyWCKDAASSQMXJGK-UHFFFAOYSA-N
XLogP4.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
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

5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3865637
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1420288
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(6-fluoro-3-pyridinyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58237963
3-(4-acetylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515126
3-[4-(diethylamino)phenyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1414413
(5Z)-3-(3,4-dimethylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1383634
3-(4-butylphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515125
[2-ethoxy-4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate
CID 2922450
(5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-naphthalen-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1387485
(5Z)-3-(3-chlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352227
(5E)-3-(3-chloro-4-methoxyphenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719520
3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1418727

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2770030) is 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C=C2SC(=S)N(c3ccc(F)cc3)C2=O)ccc1O.
What is the InChIKey of 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WCKDAASSQMXJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO3S2/c1-2-23-15-9-11(3-8-14(15)21)10-16-17(22)20(18(24)25-16)13-6-4-12(19)5-7-13/h3-10,21H,2H2,1H3.
What are the key properties of 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 375.45 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2770030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).