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

C21H20FN3OS — CID 7115975

IUPAC(2Z,5R)-5-benzyl-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)[C@@H](Cc2ccccc2)S/C1=N\N=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/b23-15+,24-21-/t19-/m1/s1
InChIKeySNDMMDCMXTYNSM-YDIOXILZSA-N
MW381.48 g/mol
LogP4.28
Rot. Bonds6

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

(2Z,5R)-5-benzyl-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 7115975) has the molecular formula C21H20FN3OS and a molecular weight of 381.48 g/mol. Its IUPAC name is (2Z,5R)-5-benzyl-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5R)-5-benzyl-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID7115975
Molecular FormulaC21H20FN3OS
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Name(2Z,5R)-5-benzyl-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)[C@@H](Cc2ccccc2)S/C1=N\N=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/b23-15+,24-21-/t19-/m1/s1
InChIKeySNDMMDCMXTYNSM-YDIOXILZSA-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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Related Compounds

(2E)-3-benzyl-2-[(Z)-(2-methylcyclohexylidene)hydrazono]thiazolidin-4-one
CID 118713901
(2E)-3-benzyl-2-[(Z)-(3-methylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 118713902
(2E)-3-benzyl-2-[(4-methylcyclohexylidene)hydrazono]thiazolidin-4-one
CID 118713903
(2E)-3-benzyl-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 118713907
(2E)-3-benzyl-2-[(Z)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 118713910
(Z)-5-benzyl-2-((E)-(1-phenylethylidene)hydrazono)thiazolidin-4-one
CID 135472832
(2Z)-2-[(E)-benzylidenehydrazinylidene]-5-[2-(4-fluorophenyl)-2-oxoethyl]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 16256675
(2E)-5-benzyl-2-[(Z)-benzylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 5829830
Sdccgsbi-0087970.P001
CID 9586095
(2E)-3-Allyl-5-(3-(trifluoromethyl)benzyl)-1,3-thiazolidine-2,4-dione 2-(((E)-1-(4-fluorophenyl)ethylidene)hydrazone)
CID 5761572
3-Phenyl-6,7-dihydro-4H-[1,3]thiazolo[2,3-c][1,2,4]triazin-4-one
CID 13169722
2-(4-fluorophenyl)-1-[4-(5-phenyl-6H-1,3,4-thiadiazin-2-yl)piperazin-1-yl]ethanone
CID 45504282

Frequently Asked Questions

What is the IUPAC name of (2Z,5R)-5-benzyl-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5R)-5-benzyl-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 7115975) is (2Z,5R)-5-benzyl-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5R)-5-benzyl-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5R)-5-benzyl-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)[C@@H](Cc2ccccc2)S/C1=N\N=C(/C)c1ccc(F)cc1.
What is the InChIKey of (2Z,5R)-5-benzyl-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is SNDMMDCMXTYNSM-YDIOXILZSA-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/b23-15+,24-21-/t19-/m1/s1.
What are the key properties of (2Z,5R)-5-benzyl-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
(2Z,5R)-5-benzyl-2-[(E)-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 (2Z,5R)-5-benzyl-2-[(E)-1-(4-fluorophenyl)ethylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 7115975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).