3-benzyl-5-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C28H24FN3O3S — CID 75140376

IUPAC3-benzyl-5-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(c1cccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H24FN3O3S/c29-23-9-11-24(12-10-23)30-13-15-31(16-14-30)26(33)22-8-4-7-21(17-22)18-25-27(34)32(28(35)36-25)19-20-5-2-1-3-6-20/h1-12,17-18H,13-16,19H2
InChIKeyQQECKDJHMVMFDT-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.02
Rot. Bonds5

About 3-benzyl-5-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

3-benzyl-5-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 75140376) has the molecular formula C28H24FN3O3S and a molecular weight of 501.58 g/mol. Its IUPAC name is 3-benzyl-5-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-5-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID75140376
Molecular FormulaC28H24FN3O3S
Molecular Weight501.58 g/mol
Exact Mass501.15
IUPAC Name3-benzyl-5-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(c1cccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H24FN3O3S/c29-23-9-11-24(12-10-23)30-13-15-31(16-14-30)26(33)22-8-4-7-21(17-22)18-25-27(34)32(28(35)36-25)19-20-5-2-1-3-6-20/h1-12,17-18H,13-16,19H2
InChIKeyQQECKDJHMVMFDT-UHFFFAOYSA-N
XLogP5.02
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 75140355
(5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46074242
(5Z)-5-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 46074187
2-[4-[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 46074179
(5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 42871379
3-[(2-fluorophenyl)methyl]-5-[[3-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75140347
(5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 42871396
3-[(3-chlorophenyl)methyl]-5-[[3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75140400
(2E)-2-[[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374241
(5Z)-3-[(3-chlorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46074230
3-[(2,4-difluorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75140426
(2Z)-2-benzylidene-4-[(4-fluorophenyl)methyl]-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,4-benzothiazin-3-one
CID 46374116

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-benzyl-5-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 75140376) is 3-benzyl-5-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-benzyl-5-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-benzyl-5-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(c1cccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-benzyl-5-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QQECKDJHMVMFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3S/c29-23-9-11-24(12-10-23)30-13-15-31(16-14-30)26(33)22-8-4-7-21(17-22)18-25-27(34)32(28(35)36-25)19-20-5-2-1-3-6-20/h1-12,17-18H,13-16,19H2.
What are the key properties of 3-benzyl-5-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
3-benzyl-5-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 501.58 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 75140376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).