(5Z)-5-[(4-fluorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

C26H20FN3O3S — CID 50740638

IUPAC(5Z)-5-[(4-fluorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCOc1ccc(C2=NN(C3=NC(=O)/C(=C/c4ccc(F)cc4)S3)C(c3ccccc3O)C2)cc1
InChIInChI=1S/C26H20FN3O3S/c1-33-19-12-8-17(9-13-19)21-15-22(20-4-2-3-5-23(20)31)30(29-21)26-28-25(32)24(34-26)14-16-6-10-18(27)11-7-16/h2-14,22,31H,15H2,1H3/b24-14-
InChIKeyXKSQPFLFBRHQEC-OYKKKHCWSA-N
MW473.53 g/mol
LogP5.36
Rot. Bonds4

About (5Z)-5-[(4-fluorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

(5Z)-5-[(4-fluorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 50740638) has the molecular formula C26H20FN3O3S and a molecular weight of 473.53 g/mol. Its IUPAC name is (5Z)-5-[(4-fluorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-fluorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
PubChem CID50740638
Molecular FormulaC26H20FN3O3S
Molecular Weight473.53 g/mol
Exact Mass473.12
IUPAC Name(5Z)-5-[(4-fluorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCOc1ccc(C2=NN(C3=NC(=O)/C(=C/c4ccc(F)cc4)S3)C(c3ccccc3O)C2)cc1
InChIInChI=1S/C26H20FN3O3S/c1-33-19-12-8-17(9-13-19)21-15-22(20-4-2-3-5-23(20)31)30(29-21)26-28-25(32)24(34-26)14-16-6-10-18(27)11-7-16/h2-14,22,31H,15H2,1H3/b24-14-
InChIKeyXKSQPFLFBRHQEC-OYKKKHCWSA-N
XLogP5.36
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_B(90)', '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)-5-[(4-fluorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-fluorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 50740638) is (5Z)-5-[(4-fluorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-fluorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-fluorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is COc1ccc(C2=NN(C3=NC(=O)/C(=C/c4ccc(F)cc4)S3)C(c3ccccc3O)C2)cc1.
What is the InChIKey of (5Z)-5-[(4-fluorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is XKSQPFLFBRHQEC-OYKKKHCWSA-N. The full InChI is InChI=1S/C26H20FN3O3S/c1-33-19-12-8-17(9-13-19)21-15-22(20-4-2-3-5-23(20)31)30(29-21)26-28-25(32)24(34-26)14-16-6-10-18(27)11-7-16/h2-14,22,31H,15H2,1H3/b24-14-.
What are the key properties of (5Z)-5-[(4-fluorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
(5Z)-5-[(4-fluorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 473.53 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-fluorophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 50740638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).