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

C25H25FN4O3S2 — CID 45028142

IUPACN-[1-[(2Z)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESC=CCN1C(=O)/C(=C\c2ccc(F)cc2)S/C1=N\NC(=O)C(CCSC)NC(=O)c1ccccc1
InChIInChI=1S/C25H25FN4O3S2/c1-3-14-30-24(33)21(16-17-9-11-19(26)12-10-17)35-25(30)29-28-23(32)20(13-15-34-2)27-22(31)18-7-5-4-6-8-18/h3-12,16,20H,1,13-15H2,2H3,(H,27,31)(H,28,32)/b21-16+,29-25-
InChIKeyLYIUXEXPSQSMKY-JVYJKNHESA-N
MW512.63 g/mol
LogP3.87
Rot. Bonds10

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

N-[1-[(2Z)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 45028142) has the molecular formula C25H25FN4O3S2 and a molecular weight of 512.63 g/mol. Its IUPAC name is N-[1-[(2Z)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2Z)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID45028142
Molecular FormulaC25H25FN4O3S2
Molecular Weight512.63 g/mol
Exact Mass512.14
IUPAC NameN-[1-[(2Z)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESC=CCN1C(=O)/C(=C\c2ccc(F)cc2)S/C1=N\NC(=O)C(CCSC)NC(=O)c1ccccc1
InChIInChI=1S/C25H25FN4O3S2/c1-3-14-30-24(33)21(16-17-9-11-19(26)12-10-17)35-25(30)29-28-23(32)20(13-15-34-2)27-22(31)18-7-5-4-6-8-18/h3-12,16,20H,1,13-15H2,2H3,(H,27,31)(H,28,32)/b21-16+,29-25-
InChIKeyLYIUXEXPSQSMKY-JVYJKNHESA-N
XLogP3.87
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(4-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[1-[(2Z)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 45028142) is N-[1-[(2Z)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-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-[(4-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[1-[(2Z)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is C=CCN1C(=O)/C(=C\c2ccc(F)cc2)S/C1=N\NC(=O)C(CCSC)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-[(2Z)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is LYIUXEXPSQSMKY-JVYJKNHESA-N. The full InChI is InChI=1S/C25H25FN4O3S2/c1-3-14-30-24(33)21(16-17-9-11-19(26)12-10-17)35-25(30)29-28-23(32)20(13-15-34-2)27-22(31)18-7-5-4-6-8-18/h3-12,16,20H,1,13-15H2,2H3,(H,27,31)(H,28,32)/b21-16+,29-25-.
What are the key properties of N-[1-[(2Z)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
N-[1-[(2Z)-2-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 512.63 g/mol, XLogP of 3.87, 10 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-[(4-fluorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 45028142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).