3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C22H21ClFN3O2S — CID 1235744

IUPAC3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(N2CCN(CN3C(=O)SC(=Cc4ccccc4F)C3=O)CC2)cc1Cl
InChIInChI=1S/C22H21ClFN3O2S/c1-15-6-7-17(13-18(15)23)26-10-8-25(9-11-26)14-27-21(28)20(30-22(27)29)12-16-4-2-3-5-19(16)24/h2-7,12-13H,8-11,14H2,1H3
InChIKeyCROLNNNUSBQXDZ-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.60
Rot. Bonds4

About 3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1235744) has the molecular formula C22H21ClFN3O2S and a molecular weight of 445.95 g/mol. Its IUPAC name is 3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1235744
Molecular FormulaC22H21ClFN3O2S
Molecular Weight445.95 g/mol
Exact Mass445.10
IUPAC Name3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(N2CCN(CN3C(=O)SC(=Cc4ccccc4F)C3=O)CC2)cc1Cl
InChIInChI=1S/C22H21ClFN3O2S/c1-15-6-7-17(13-18(15)23)26-10-8-25(9-11-26)14-27-21(28)20(30-22(27)29)12-16-4-2-3-5-19(16)24/h2-7,12-13H,8-11,14H2,1H3
InChIKeyCROLNNNUSBQXDZ-UHFFFAOYSA-N
XLogP4.60
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.60
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-[(2-fluorophenyl)methylidene]-3-(morpholin-4-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 2844306
(5E)-5-[(4-chlorophenyl)methylidene]-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 16648576
(5E)-5-[(2-butoxyphenyl)methylidene]-3-[[4-(3-methylphenyl)piperazin-1-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 16648477
3-ethyl-5-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4206765
(5E)-3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 16648555
(5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665221
(5E)-5-[(2-fluorophenyl)methylidene]-3-[(1R)-2,2,2-trichloro-1-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 98176858
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-1,4-benzothiazin-3-one
CID 5069296
3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3100820
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbenzamide
CID 8912869
(5Z)-3-(2-chlorophenyl)-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126063558
(5E)-5-[(3-methylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 1369412

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1235744) is 3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(N2CCN(CN3C(=O)SC(=Cc4ccccc4F)C3=O)CC2)cc1Cl.
What is the InChIKey of 3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is CROLNNNUSBQXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2S/c1-15-6-7-17(13-18(15)23)26-10-8-25(9-11-26)14-27-21(28)20(30-22(27)29)12-16-4-2-3-5-19(16)24/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 445.95 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1235744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).