5-benzyl-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

C21H20FN3OS — CID 2856475

IUPAC5-benzyl-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(Cc2ccccc2)SC1=NN=C(C)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3OS/c1-3-13-25-20(26)19(14-16-7-5-4-6-8-16)27-21(25)24-23-15(2)17-9-11-18(22)12-10-17/h3-12,19H,1,13-14H2,2H3
InChIKeySNDMMDCMXTYNSM-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.28
Rot. Bonds6

About 5-benzyl-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

5-benzyl-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 2856475) has the molecular formula C21H20FN3OS and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-benzyl-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-benzyl-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID2856475
Molecular FormulaC21H20FN3OS
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Name5-benzyl-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(Cc2ccccc2)SC1=NN=C(C)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3OS/c1-3-13-25-20(26)19(14-16-7-5-4-6-8-16)27-21(25)24-23-15(2)17-9-11-18(22)12-10-17/h3-12,19H,1,13-14H2,2H3
InChIKeySNDMMDCMXTYNSM-UHFFFAOYSA-N
XLogP4.28
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 5-benzyl-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of 5-benzyl-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 2856475) is 5-benzyl-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-benzyl-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for 5-benzyl-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)C(Cc2ccccc2)SC1=NN=C(C)c1ccc(F)cc1.
What is the InChIKey of 5-benzyl-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is SNDMMDCMXTYNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3OS/c1-3-13-25-20(26)19(14-16-7-5-4-6-8-16)27-21(25)24-23-15(2)17-9-11-18(22)12-10-17/h3-12,19H,1,13-14H2,2H3.
What are the key properties of 5-benzyl-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
5-benzyl-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 381.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 2856475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).