(5Z)-2-(4-fluorophenyl)imino-5-[(5-quinolin-8-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one

C23H14FN3O2S2 — CID 137035920

IUPAC(5Z)-2-(4-fluorophenyl)imino-5-[(5-quinolin-8-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1ccc(Sc2cccc3cccnc23)o1
InChIInChI=1S/C23H14FN3O2S2/c24-15-6-8-16(9-7-15)26-23-27-22(28)19(31-23)13-17-10-11-20(29-17)30-18-5-1-3-14-4-2-12-25-21(14)18/h1-13H,(H,26,27,28)/b19-13-
InChIKeyIOIUVRLVXLPITM-UYRXBGFRSA-N
MW447.52 g/mol
LogP6.01
Rot. Bonds4

About (5Z)-2-(4-fluorophenyl)imino-5-[(5-quinolin-8-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-fluorophenyl)imino-5-[(5-quinolin-8-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137035920) has the molecular formula C23H14FN3O2S2 and a molecular weight of 447.52 g/mol. Its IUPAC name is (5Z)-2-(4-fluorophenyl)imino-5-[(5-quinolin-8-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-fluorophenyl)imino-5-[(5-quinolin-8-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137035920
Molecular FormulaC23H14FN3O2S2
Molecular Weight447.52 g/mol
Exact Mass447.05
IUPAC Name(5Z)-2-(4-fluorophenyl)imino-5-[(5-quinolin-8-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1ccc(Sc2cccc3cccnc23)o1
InChIInChI=1S/C23H14FN3O2S2/c24-15-6-8-16(9-7-15)26-23-27-22(28)19(31-23)13-17-10-11-20(29-17)30-18-5-1-3-14-4-2-12-25-21(14)18/h1-13H,(H,26,27,28)/b19-13-
InChIKeyIOIUVRLVXLPITM-UYRXBGFRSA-N
XLogP6.01
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-fluorophenyl)imino-5-[(5-quinolin-8-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-fluorophenyl)imino-5-[(5-quinolin-8-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 137035920) is (5Z)-2-(4-fluorophenyl)imino-5-[(5-quinolin-8-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-fluorophenyl)imino-5-[(5-quinolin-8-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-fluorophenyl)imino-5-[(5-quinolin-8-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1ccc(Sc2cccc3cccnc23)o1.
What is the InChIKey of (5Z)-2-(4-fluorophenyl)imino-5-[(5-quinolin-8-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is IOIUVRLVXLPITM-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H14FN3O2S2/c24-15-6-8-16(9-7-15)26-23-27-22(28)19(31-23)13-17-10-11-20(29-17)30-18-5-1-3-14-4-2-12-25-21(14)18/h1-13H,(H,26,27,28)/b19-13-.
What are the key properties of (5Z)-2-(4-fluorophenyl)imino-5-[(5-quinolin-8-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-fluorophenyl)imino-5-[(5-quinolin-8-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 447.52 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-fluorophenyl)imino-5-[(5-quinolin-8-ylsulfanylfuran-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137035920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).