N-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C18H13FN2O3S2 — CID 16634060

IUPACN-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESO=C(COc1cccc(/C=C2\SC(=S)NC2=O)c1)Nc1ccc(F)cc1
InChIInChI=1S/C18H13FN2O3S2/c19-12-4-6-13(7-5-12)20-16(22)10-24-14-3-1-2-11(8-14)9-15-17(23)21-18(25)26-15/h1-9H,10H2,(H,20,22)(H,21,23,25)/b15-9-
InChIKeyPNANDSVQXIGDQB-DHDCSXOGSA-N
MW388.45 g/mol
LogP3.33
Rot. Bonds5

About N-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

N-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 16634060) has the molecular formula C18H13FN2O3S2 and a molecular weight of 388.45 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
PubChem CID16634060
Molecular FormulaC18H13FN2O3S2
Molecular Weight388.45 g/mol
Exact Mass388.04
IUPAC NameN-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESO=C(COc1cccc(/C=C2\SC(=S)NC2=O)c1)Nc1ccc(F)cc1
InChIInChI=1S/C18H13FN2O3S2/c19-12-4-6-13(7-5-12)20-16(22)10-24-14-3-1-2-11(8-14)9-15-17(23)21-18(25)26-15/h1-9H,10H2,(H,20,22)(H,21,23,25)/b15-9-
InChIKeyPNANDSVQXIGDQB-DHDCSXOGSA-N
XLogP3.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4236727
2-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16634046
2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 16634167
(5E)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201203
(5E)-5-[[3-[[4-(methoxyamino)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 146231606
(5E)-5-[(3-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2295863
N-(4-fluorophenyl)-2-[3-[(E)-hydroxyiminomethyl]phenoxy]acetamide
CID 124551098
2-[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 2688423
2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 16634090
N-(4-fluorophenyl)-2-[3-[(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 3651383
2-[2-ethoxy-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19256391
N-(4-bromo-3-methylphenyl)-2-[3-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126227329

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 16634060) is N-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is O=C(COc1cccc(/C=C2\SC(=S)NC2=O)c1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is PNANDSVQXIGDQB-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H13FN2O3S2/c19-12-4-6-13(7-5-12)20-16(22)10-24-14-3-1-2-11(8-14)9-15-17(23)21-18(25)26-15/h1-9H,10H2,(H,20,22)(H,21,23,25)/b15-9-.
What are the key properties of N-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
N-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 388.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 16634060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).