2-(4-nitrophenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine

C12H13F3N2O4S2 — CID 122329799

IUPAC2-(4-nitrophenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine
SMILESO=[N+]([O-])c1ccc(C2SCCN2S(=O)(=O)CCC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O4S2/c13-12(14,15)5-8-23(20,21)16-6-7-22-11(16)9-1-3-10(4-2-9)17(18)19/h1-4,11H,5-8H2
InChIKeyAZNYANFUYAKIEI-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.92
Rot. Bonds5

About 2-(4-nitrophenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine

2-(4-nitrophenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine (PubChem CID 122329799) has the molecular formula C12H13F3N2O4S2 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine
PubChem CID122329799
Molecular FormulaC12H13F3N2O4S2
Molecular Weight370.37 g/mol
Exact Mass370.03
IUPAC Name2-(4-nitrophenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine
SMILESO=[N+]([O-])c1ccc(C2SCCN2S(=O)(=O)CCC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O4S2/c13-12(14,15)5-8-23(20,21)16-6-7-22-11(16)9-1-3-10(4-2-9)17(18)19/h1-4,11H,5-8H2
InChIKeyAZNYANFUYAKIEI-UHFFFAOYSA-N
XLogP2.92
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 1104652
(2S)-3-(4-ethylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 7014423
3-(4-ethylphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 3616314
4-[[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile
CID 122329815
3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 3382694
2-(4-nitrophenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
CID 122329683
2-(5-bromo-2-methoxyphenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine
CID 122330200
3-(4-fluorophenyl)sulfonyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 4108920
[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 122329725
(2R)-3-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 7014424
(2S)-2-(4-chlorophenyl)-3-(4-methyl-3-nitrophenyl)sulfonyl-1,3-thiazolidine
CID 7409650
(2S)-3-(3,4-dichlorophenyl)sulfonyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 27548764

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine?
The IUPAC name of 2-(4-nitrophenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine (CID 122329799) is 2-(4-nitrophenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine.
What is the SMILES notation for 2-(4-nitrophenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine?
The canonical SMILES for 2-(4-nitrophenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine is O=[N+]([O-])c1ccc(C2SCCN2S(=O)(=O)CCC(F)(F)F)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine?
The InChIKey is AZNYANFUYAKIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4S2/c13-12(14,15)5-8-23(20,21)16-6-7-22-11(16)9-1-3-10(4-2-9)17(18)19/h1-4,11H,5-8H2.
What are the key properties of 2-(4-nitrophenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine?
2-(4-nitrophenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine has a molecular weight of 370.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3-(3,3,3-trifluoropropylsulfonyl)-1,3-thiazolidine is sourced from PubChem (CID 122329799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).