(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(3-oxodiazinan-1-yl)-1,3-thiazol-4-one

C25H20F2N4O5S3 — CID 160736456

IUPAC(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(3-oxodiazinan-1-yl)-1,3-thiazol-4-one
SMILESCSC1=NC(=O)/C(=C/c2ccc(F)cc2O)S1.O=C1CCCN(C2=NC(=O)/C(=C/c3ccc(F)cc3O)S2)N1
InChIInChI=1S/C14H12FN3O3S.C11H8FNO2S2/c15-9-4-3-8(10(19)7-9)6-11-13(21)16-14(22-11)18-5-1-2-12(20)17-18;1-16-11-13-10(15)9(17-11)4-6-2-3-7(12)5-8(6)14/h3-4,6-7,19H,1-2,5H2,(H,17,20);2-5,14H,1H3/b11-6-;9-4-
InChIKeyRUZZZRIZCUZHCD-PYBJLBDJSA-N
MW590.66 g/mol
LogP4.49
Rot. Bonds2

About (5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(3-oxodiazinan-1-yl)-1,3-thiazol-4-one

(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(3-oxodiazinan-1-yl)-1,3-thiazol-4-one (PubChem CID 160736456) has the molecular formula C25H20F2N4O5S3 and a molecular weight of 590.66 g/mol. Its IUPAC name is (5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(3-oxodiazinan-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(3-oxodiazinan-1-yl)-1,3-thiazol-4-one
PubChem CID160736456
Molecular FormulaC25H20F2N4O5S3
Molecular Weight590.66 g/mol
Exact Mass590.06
IUPAC Name(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(3-oxodiazinan-1-yl)-1,3-thiazol-4-one
SMILESCSC1=NC(=O)/C(=C/c2ccc(F)cc2O)S1.O=C1CCCN(C2=NC(=O)/C(=C/c3ccc(F)cc3O)S2)N1
InChIInChI=1S/C14H12FN3O3S.C11H8FNO2S2/c15-9-4-3-8(10(19)7-9)6-11-13(21)16-14(22-11)18-5-1-2-12(20)17-18;1-16-11-13-10(15)9(17-11)4-6-2-3-7(12)5-8(6)14/h3-4,6-7,19H,1-2,5H2,(H,17,20);2-5,14H,1H3/b11-6-;9-4-
InChIKeyRUZZZRIZCUZHCD-PYBJLBDJSA-N
XLogP4.49
TPSA131.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.66
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(3-oxodiazinan-1-yl)-1,3-thiazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(3-oxodiazinan-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(3-oxodiazinan-1-yl)-1,3-thiazol-4-one (CID 160736456) is (5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(3-oxodiazinan-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(3-oxodiazinan-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(3-oxodiazinan-1-yl)-1,3-thiazol-4-one is CSC1=NC(=O)/C(=C/c2ccc(F)cc2O)S1.O=C1CCCN(C2=NC(=O)/C(=C/c3ccc(F)cc3O)S2)N1.
What is the InChIKey of (5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(3-oxodiazinan-1-yl)-1,3-thiazol-4-one?
The InChIKey is RUZZZRIZCUZHCD-PYBJLBDJSA-N. The full InChI is InChI=1S/C14H12FN3O3S.C11H8FNO2S2/c15-9-4-3-8(10(19)7-9)6-11-13(21)16-14(22-11)18-5-1-2-12(20)17-18;1-16-11-13-10(15)9(17-11)4-6-2-3-7(12)5-8(6)14/h3-4,6-7,19H,1-2,5H2,(H,17,20);2-5,14H,1H3/b11-6-;9-4-.
What are the key properties of (5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(3-oxodiazinan-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(3-oxodiazinan-1-yl)-1,3-thiazol-4-one has a molecular weight of 590.66 g/mol, XLogP of 4.49, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(3-oxodiazinan-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 160736456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).