3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one

C16H19Cl2N3O4S2 — CID 46636580

IUPAC3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
SMILESO=C(CCN1CCSC1=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C16H19Cl2N3O4S2/c17-12-2-1-3-13(18)15(12)27(24,25)21-8-6-19(7-9-21)14(22)4-5-20-10-11-26-16(20)23/h1-3H,4-11H2
InChIKeyCFCOWSXHBKKVOP-UHFFFAOYSA-N
MW452.39 g/mol
LogP2.39
Rot. Bonds5

About 3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one

3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one (PubChem CID 46636580) has the molecular formula C16H19Cl2N3O4S2 and a molecular weight of 452.39 g/mol. Its IUPAC name is 3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
PubChem CID46636580
Molecular FormulaC16H19Cl2N3O4S2
Molecular Weight452.39 g/mol
Exact Mass451.02
IUPAC Name3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
SMILESO=C(CCN1CCSC1=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C16H19Cl2N3O4S2/c17-12-2-1-3-13(18)15(12)27(24,25)21-8-6-19(7-9-21)14(22)4-5-20-10-11-26-16(20)23/h1-3H,4-11H2
InChIKeyCFCOWSXHBKKVOP-UHFFFAOYSA-N
XLogP2.39
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one
CID 24515613
3-[3-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 55614987
3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
CID 9086296
methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 55691901
2-amino-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119270072
3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 27757732
1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 17440483
2-chloro-N-[2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]ethyl]benzamide
CID 55659401
1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylsulfanylethanone
CID 30885271
(4-chlorophenyl)-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26181355
3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 78862170
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55463204

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one?
The IUPAC name of 3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one (CID 46636580) is 3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one is O=C(CCN1CCSC1=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one?
The InChIKey is CFCOWSXHBKKVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O4S2/c17-12-2-1-3-13(18)15(12)27(24,25)21-8-6-19(7-9-21)14(22)4-5-20-10-11-26-16(20)23/h1-3H,4-11H2.
What are the key properties of 3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one?
3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one has a molecular weight of 452.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 46636580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).