(5E)-3-[(E)-(2-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H13FN2O3S2 — CID 122713540

IUPAC(5E)-3-[(E)-(2-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N(/N=C/c3ccccc3F)C2=O)ccc1O
InChIInChI=1S/C18H13FN2O3S2/c1-24-15-8-11(6-7-14(15)22)9-16-17(23)21(18(25)26-16)20-10-12-4-2-3-5-13(12)19/h2-10,22H,1H3/b16-9+,20-10+
InChIKeyQSHYREGZIKBRNV-GCCSSPINSA-N
MW388.45 g/mol
LogP3.78
Rot. Bonds4

About (5E)-3-[(E)-(2-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-[(E)-(2-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 122713540) has the molecular formula C18H13FN2O3S2 and a molecular weight of 388.45 g/mol. Its IUPAC name is (5E)-3-[(E)-(2-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[(E)-(2-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID122713540
Molecular FormulaC18H13FN2O3S2
Molecular Weight388.45 g/mol
Exact Mass388.04
IUPAC Name(5E)-3-[(E)-(2-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N(/N=C/c3ccccc3F)C2=O)ccc1O
InChIInChI=1S/C18H13FN2O3S2/c1-24-15-8-11(6-7-14(15)22)9-16-17(23)21(18(25)26-16)20-10-12-4-2-3-5-13(12)19/h2-10,22H,1H3/b16-9+,20-10+
InChIKeyQSHYREGZIKBRNV-GCCSSPINSA-N
XLogP3.78
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(E)-(2-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[(E)-(2-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 122713540) is (5E)-3-[(E)-(2-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[(E)-(2-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[(E)-(2-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(/N=C/c3ccccc3F)C2=O)ccc1O.
What is the InChIKey of (5E)-3-[(E)-(2-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QSHYREGZIKBRNV-GCCSSPINSA-N. The full InChI is InChI=1S/C18H13FN2O3S2/c1-24-15-8-11(6-7-14(15)22)9-16-17(23)21(18(25)26-16)20-10-12-4-2-3-5-13(12)19/h2-10,22H,1H3/b16-9+,20-10+.
What are the key properties of (5E)-3-[(E)-(2-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-[(E)-(2-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 388.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(E)-(2-fluorophenyl)methylideneamino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 122713540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).