N-[1-[(2Z)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C23H23FN4O3S2 — CID 45028141

IUPACN-[1-[(2Z)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)N/N=C1\S/C(=C/c2ccccc2F)C(=O)N1C
InChIInChI=1S/C23H23FN4O3S2/c1-28-22(31)19(14-16-10-6-7-11-17(16)24)33-23(28)27-26-21(30)18(12-13-32-2)25-20(29)15-8-4-3-5-9-15/h3-11,14,18H,12-13H2,1-2H3,(H,25,29)(H,26,30)/b19-14+,27-23-
InChIKeyFPZIVAPSBQQPOB-VDSHRRNKSA-N
MW486.59 g/mol
LogP3.31
Rot. Bonds8

About N-[1-[(2Z)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

N-[1-[(2Z)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 45028141) has the molecular formula C23H23FN4O3S2 and a molecular weight of 486.59 g/mol. Its IUPAC name is N-[1-[(2Z)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2Z)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID45028141
Molecular FormulaC23H23FN4O3S2
Molecular Weight486.59 g/mol
Exact Mass486.12
IUPAC NameN-[1-[(2Z)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)N/N=C1\S/C(=C/c2ccccc2F)C(=O)N1C
InChIInChI=1S/C23H23FN4O3S2/c1-28-22(31)19(14-16-10-6-7-11-17(16)24)33-23(28)27-26-21(30)18(12-13-32-2)25-20(29)15-8-4-3-5-9-15/h3-11,14,18H,12-13H2,1-2H3,(H,25,29)(H,26,30)/b19-14+,27-23-
InChIKeyFPZIVAPSBQQPOB-VDSHRRNKSA-N
XLogP3.31
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2Z)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[1-[(2Z)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 45028141) is N-[1-[(2Z)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[1-[(2Z)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[1-[(2Z)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1)C(=O)N/N=C1\S/C(=C/c2ccccc2F)C(=O)N1C.
What is the InChIKey of N-[1-[(2Z)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is FPZIVAPSBQQPOB-VDSHRRNKSA-N. The full InChI is InChI=1S/C23H23FN4O3S2/c1-28-22(31)19(14-16-10-6-7-11-17(16)24)33-23(28)27-26-21(30)18(12-13-32-2)25-20(29)15-8-4-3-5-9-15/h3-11,14,18H,12-13H2,1-2H3,(H,25,29)(H,26,30)/b19-14+,27-23-.
What are the key properties of N-[1-[(2Z)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
N-[1-[(2Z)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 486.59 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2Z)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 45028141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).