3-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione

C13H10ClF3N2O4S2 — CID 86265494

IUPAC3-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1C1CN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H10ClF3N2O4S2/c14-10-2-1-8(3-9(10)13(15,16)17)25(22,23)18-4-7(5-18)19-11(20)6-24-12(19)21/h1-3,7H,4-6H2
InChIKeyMXOCISCLBCFXRO-UHFFFAOYSA-N
MW414.81 g/mol
LogP2.43
Rot. Bonds3

About 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione

3-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 86265494) has the molecular formula C13H10ClF3N2O4S2 and a molecular weight of 414.81 g/mol. Its IUPAC name is 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione
PubChem CID86265494
Molecular FormulaC13H10ClF3N2O4S2
Molecular Weight414.81 g/mol
Exact Mass413.97
IUPAC Name3-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1C1CN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H10ClF3N2O4S2/c14-10-2-1-8(3-9(10)13(15,16)17)25(22,23)18-4-7(5-18)19-11(20)6-24-12(19)21/h1-3,7H,4-6H2
InChIKeyMXOCISCLBCFXRO-UHFFFAOYSA-N
XLogP2.43
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 52.43
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-[1-(2,6-dichlorophenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155376
3-[1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155375
(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962514
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119963752
3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157155
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984003
[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971920
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963008
3-[1-(2,3,5,6-tetramethylphenyl)sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155348
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-ethylpiperazine;hydrochloride
CID 17390369
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 90589940
3-[(3S)-1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 99991927

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione (CID 86265494) is 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione is O=C1CSC(=O)N1C1CN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MXOCISCLBCFXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O4S2/c14-10-2-1-8(3-9(10)13(15,16)17)25(22,23)18-4-7(5-18)19-11(20)6-24-12(19)21/h1-3,7H,4-6H2.
What are the key properties of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione?
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 414.81 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86265494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).