(4S)-2-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one

C21H22FN3O4S — CID 42228069

IUPAC(4S)-2-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one
SMILESC[C@@H]1CS(=O)(=O)N(c2cccc(C(=O)N3CCN(c4ccccc4F)CC3)c2)C1=O
InChIInChI=1S/C21H22FN3O4S/c1-15-14-30(28,29)25(20(15)26)17-6-4-5-16(13-17)21(27)24-11-9-23(10-12-24)19-8-3-2-7-18(19)22/h2-8,13,15H,9-12,14H2,1H3/t15-/m1/s1
InChIKeyFQMSOZJFLOBMII-OAHLLOKOSA-N
MW431.49 g/mol
LogP2.10
Rot. Bonds3

About (4S)-2-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one

(4S)-2-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 42228069) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is (4S)-2-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name(4S)-2-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one
PubChem CID42228069
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC Name(4S)-2-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one
SMILESC[C@@H]1CS(=O)(=O)N(c2cccc(C(=O)N3CCN(c4ccccc4F)CC3)c2)C1=O
InChIInChI=1S/C21H22FN3O4S/c1-15-14-30(28,29)25(20(15)26)17-6-4-5-16(13-17)21(27)24-11-9-23(10-12-24)19-8-3-2-7-18(19)22/h2-8,13,15H,9-12,14H2,1H3/t15-/m1/s1
InChIKeyFQMSOZJFLOBMII-OAHLLOKOSA-N
XLogP2.10
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-2-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one with MolForge

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Related Compounds

(4S)-2-[3-chloro-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one
CID 26833626
2-[3-[3-(furan-2-yl)pyrrolidine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one
CID 110421495
3-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-phenylethyl)benzamide
CID 42347308
[4-(2-fluorophenyl)piperazin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 34229440
(3R)-1-[3-[4-(2-fluorophenoxy)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione
CID 98132547
[4-(2-fluorophenyl)piperazin-1-yl]-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109230282
3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 26590767
N-(4-methoxybutyl)-3-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 110617107
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
(4-tert-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 783844
(3R)-1-(3-acetylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2243401
1,3-benzodioxol-5-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 798083

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one?
The IUPAC name of (4S)-2-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one (CID 42228069) is (4S)-2-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one.
What is the SMILES notation for (4S)-2-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one?
The canonical SMILES for (4S)-2-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one is C[C@@H]1CS(=O)(=O)N(c2cccc(C(=O)N3CCN(c4ccccc4F)CC3)c2)C1=O.
What is the InChIKey of (4S)-2-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one?
The InChIKey is FQMSOZJFLOBMII-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-15-14-30(28,29)25(20(15)26)17-6-4-5-16(13-17)21(27)24-11-9-23(10-12-24)19-8-3-2-7-18(19)22/h2-8,13,15H,9-12,14H2,1H3/t15-/m1/s1.
What are the key properties of (4S)-2-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one?
(4S)-2-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 431.49 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 42228069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).