(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;iodomethane;methane

C23H21F2IN2O4S4 — CID 160550937

IUPAC(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;iodomethane;methane
SMILESC.CI.CSC1=NC(=O)/C(=C\c2cc(F)ccc2O)S1.O=C1NC(=S)S/C1=C/c1cc(F)ccc1O
InChIInChI=1S/C11H8FNO2S2.C10H6FNO2S2.CH3I.CH4/c1-16-11-13-10(15)9(17-11)5-6-4-7(12)2-3-8(6)14;11-6-1-2-7(13)5(3-6)4-8-9(14)12-10(15)16-8;1-2;/h2-5,14H,1H3;1-4,13H,(H,12,14,15);1H3;1H4/b9-5+;8-4+;;
InChIKeyQYBFSUQADKHIRY-IQUNENDOSA-N
MW682.60 g/mol
LogP6.57
Rot. Bonds2

About (5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;iodomethane;methane

(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;iodomethane;methane (PubChem CID 160550937) has the molecular formula C23H21F2IN2O4S4 and a molecular weight of 682.60 g/mol. Its IUPAC name is (5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;iodomethane;methane.

Molecular Properties

Compound Name(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;iodomethane;methane
PubChem CID160550937
Molecular FormulaC23H21F2IN2O4S4
Molecular Weight682.60 g/mol
Exact Mass681.94
IUPAC Name(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;iodomethane;methane
SMILESC.CI.CSC1=NC(=O)/C(=C\c2cc(F)ccc2O)S1.O=C1NC(=S)S/C1=C/c1cc(F)ccc1O
InChIInChI=1S/C11H8FNO2S2.C10H6FNO2S2.CH3I.CH4/c1-16-11-13-10(15)9(17-11)5-6-4-7(12)2-3-8(6)14;11-6-1-2-7(13)5(3-6)4-8-9(14)12-10(15)16-8;1-2;/h2-5,14H,1H3;1-4,13H,(H,12,14,15);1H3;1H4/b9-5+;8-4+;;
InChIKeyQYBFSUQADKHIRY-IQUNENDOSA-N
XLogP6.57
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.60
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2,5-difluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75267623
5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2796949
(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
(5Z)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1207359
5-[(2,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3096036
(5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 125477626
(5Z)-2-[ethyl(ethylamino)amino]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 143842454
5-[(2-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 54344613
(5Z)-2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 87522323
(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-one
CID 143842517
(5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 10577413
(5Z)-5-[(2,5-dimethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357377

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;iodomethane;methane?
The IUPAC name of (5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;iodomethane;methane (CID 160550937) is (5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;iodomethane;methane.
What is the SMILES notation for (5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;iodomethane;methane?
The canonical SMILES for (5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;iodomethane;methane is C.CI.CSC1=NC(=O)/C(=C\c2cc(F)ccc2O)S1.O=C1NC(=S)S/C1=C/c1cc(F)ccc1O.
What is the InChIKey of (5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;iodomethane;methane?
The InChIKey is QYBFSUQADKHIRY-IQUNENDOSA-N. The full InChI is InChI=1S/C11H8FNO2S2.C10H6FNO2S2.CH3I.CH4/c1-16-11-13-10(15)9(17-11)5-6-4-7(12)2-3-8(6)14;11-6-1-2-7(13)5(3-6)4-8-9(14)12-10(15)16-8;1-2;/h2-5,14H,1H3;1-4,13H,(H,12,14,15);1H3;1H4/b9-5+;8-4+;;.
What are the key properties of (5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;iodomethane;methane?
(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;iodomethane;methane has a molecular weight of 682.60 g/mol, XLogP of 6.57, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;iodomethane;methane is sourced from PubChem (CID 160550937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).