(5E)-3-cyclohexyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H18FNO2S2 — CID 1342195

IUPAC(5E)-3-cyclohexyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(-c3ccc(F)cc3)o2)SC(=S)N1C1CCCCC1
InChIInChI=1S/C20H18FNO2S2/c21-14-8-6-13(7-9-14)17-11-10-16(24-17)12-18-19(23)22(20(25)26-18)15-4-2-1-3-5-15/h6-12,15H,1-5H2/b18-12+
InChIKeyKSNGESLVABHGDP-LDADJPATSA-N
MW387.50 g/mol
LogP5.62
Rot. Bonds3

About (5E)-3-cyclohexyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-cyclohexyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1342195) has the molecular formula C20H18FNO2S2 and a molecular weight of 387.50 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclohexyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1342195
Molecular FormulaC20H18FNO2S2
Molecular Weight387.50 g/mol
Exact Mass387.08
IUPAC Name(5E)-3-cyclohexyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(-c3ccc(F)cc3)o2)SC(=S)N1C1CCCCC1
InChIInChI=1S/C20H18FNO2S2/c21-14-8-6-13(7-9-14)17-11-10-16(24-17)12-18-19(23)22(20(25)26-18)15-4-2-1-3-5-15/h6-12,15H,1-5H2/b18-12+
InChIKeyKSNGESLVABHGDP-LDADJPATSA-N
XLogP5.62
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclohexyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-cyclohexyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1342195) is (5E)-3-cyclohexyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclohexyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-cyclohexyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(-c3ccc(F)cc3)o2)SC(=S)N1C1CCCCC1.
What is the InChIKey of (5E)-3-cyclohexyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KSNGESLVABHGDP-LDADJPATSA-N. The full InChI is InChI=1S/C20H18FNO2S2/c21-14-8-6-13(7-9-14)17-11-10-16(24-17)12-18-19(23)22(20(25)26-18)15-4-2-1-3-5-15/h6-12,15H,1-5H2/b18-12+.
What are the key properties of (5E)-3-cyclohexyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-cyclohexyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 387.50 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-cyclohexyl-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1342195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).