[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone

C17H13F3N2O4S — CID 122329725

IUPAC[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCSC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13F3N2O4S/c18-17(19,20)26-14-4-2-1-3-13(14)15(23)21-9-10-27-16(21)11-5-7-12(8-6-11)22(24)25/h1-8,16H,9-10H2
InChIKeyJOSCYKYSSGTAKD-UHFFFAOYSA-N
MW398.36 g/mol
LogP4.38
Rot. Bonds4

About [2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone

[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 122329725) has the molecular formula C17H13F3N2O4S and a molecular weight of 398.36 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID122329725
Molecular FormulaC17H13F3N2O4S
Molecular Weight398.36 g/mol
Exact Mass398.05
IUPAC Name[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OC(F)(F)F)N1CCSC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13F3N2O4S/c18-17(19,20)26-14-4-2-1-3-13(14)15(23)21-9-10-27-16(21)11-5-7-12(8-6-11)22(24)25/h1-8,16H,9-10H2
InChIKeyJOSCYKYSSGTAKD-UHFFFAOYSA-N
XLogP4.38
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 54.38
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

[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 122329915
(2-fluorophenyl)-[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
CID 1024047
[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-(2-methylphenyl)methanone
CID 7283655
[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
CID 3257752
(4-nitrophenyl)-(2-pyridin-3-yl-1,3-thiazolidin-3-yl)methanone
CID 5180105
2-[(2S)-2-(4-chlorophenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 748319
(2,6-dimethoxyphenyl)-[(2S)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
CID 1024103
2-indol-1-yl-1-[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 122329750
[2-(4-methylphenyl)-1,3-thiazolidin-3-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 122330459
2-(4-nitrophenyl)-N-(2,3,4-trifluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 122329691
2-(4-methoxy-3-methylphenyl)-1-[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 122329734
3-(2,4-dichlorophenyl)-1-[(2S)-2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]propan-1-one
CID 95776814

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 122329725) is [2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone is O=C(c1ccccc1OC(F)(F)F)N1CCSC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is JOSCYKYSSGTAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4S/c18-17(19,20)26-14-4-2-1-3-13(14)15(23)21-9-10-27-16(21)11-5-7-12(8-6-11)22(24)25/h1-8,16H,9-10H2.
What are the key properties of [2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 398.36 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 122329725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).