N'-[2-(2-fluorophenoxy)acetyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanehydrazide

C17H20FN3O4S2 — CID 9471930

IUPACN'-[2-(2-fluorophenoxy)acetyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanehydrazide
SMILESO=C(CCCCCN1C(=O)CSC1=S)NNC(=O)COc1ccccc1F
InChIInChI=1S/C17H20FN3O4S2/c18-12-6-3-4-7-13(12)25-10-15(23)20-19-14(22)8-2-1-5-9-21-16(24)11-27-17(21)26/h3-4,6-7H,1-2,5,8-11H2,(H,19,22)(H,20,23)
InChIKeyJFZJBEOPHPIBLQ-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.77
Rot. Bonds9

About N'-[2-(2-fluorophenoxy)acetyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanehydrazide

N'-[2-(2-fluorophenoxy)acetyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanehydrazide (PubChem CID 9471930) has the molecular formula C17H20FN3O4S2 and a molecular weight of 413.50 g/mol. Its IUPAC name is N'-[2-(2-fluorophenoxy)acetyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanehydrazide.

Molecular Properties

Compound NameN'-[2-(2-fluorophenoxy)acetyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanehydrazide
PubChem CID9471930
Molecular FormulaC17H20FN3O4S2
Molecular Weight413.50 g/mol
Exact Mass413.09
IUPAC NameN'-[2-(2-fluorophenoxy)acetyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanehydrazide
SMILESO=C(CCCCCN1C(=O)CSC1=S)NNC(=O)COc1ccccc1F
InChIInChI=1S/C17H20FN3O4S2/c18-12-6-3-4-7-13(12)25-10-15(23)20-19-14(22)8-2-1-5-9-21-16(24)11-27-17(21)26/h3-4,6-7H,1-2,5,8-11H2,(H,19,22)(H,20,23)
InChIKeyJFZJBEOPHPIBLQ-UHFFFAOYSA-N
XLogP1.77
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]pyridine-2-carbohydrazide
CID 9332113
2-methyl-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide
CID 9220858
5-chloro-2-methoxy-N'-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoyl]benzohydrazide
CID 9472330
6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide
CID 9315278
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanehydrazide
CID 9159820
N-(4-methylphenyl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9411691
methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate
CID 9413559
N-[(2,4-dichlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 9218180
2-(2-fluorophenoxy)-N'-(2-methylsulfanylacetyl)acetohydrazide
CID 9471875
N-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 9410980
N'-[2-(2-fluorophenoxy)acetyl]-4-(4-fluorophenyl)-4-oxobutanehydrazide
CID 9471970
3-[3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 14365442

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-fluorophenoxy)acetyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanehydrazide?
The IUPAC name of N'-[2-(2-fluorophenoxy)acetyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanehydrazide (CID 9471930) is N'-[2-(2-fluorophenoxy)acetyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanehydrazide.
What is the SMILES notation for N'-[2-(2-fluorophenoxy)acetyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanehydrazide?
The canonical SMILES for N'-[2-(2-fluorophenoxy)acetyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanehydrazide is O=C(CCCCCN1C(=O)CSC1=S)NNC(=O)COc1ccccc1F.
What is the InChIKey of N'-[2-(2-fluorophenoxy)acetyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanehydrazide?
The InChIKey is JFZJBEOPHPIBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4S2/c18-12-6-3-4-7-13(12)25-10-15(23)20-19-14(22)8-2-1-5-9-21-16(24)11-27-17(21)26/h3-4,6-7H,1-2,5,8-11H2,(H,19,22)(H,20,23).
What are the key properties of N'-[2-(2-fluorophenoxy)acetyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanehydrazide?
N'-[2-(2-fluorophenoxy)acetyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanehydrazide has a molecular weight of 413.50 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-fluorophenoxy)acetyl]-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanehydrazide is sourced from PubChem (CID 9471930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).