2-[(4-fluorophenyl)-(4-fluorophenyl)sulfanyl-[4-nitro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole

C23H13F5N2O2S2 — CID 18457069

IUPAC2-[(4-fluorophenyl)-(4-fluorophenyl)sulfanyl-[4-nitro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(C(Sc2ccc(F)cc2)(c2ccc(F)cc2)c2nccs2)cc1C(F)(F)F
InChIInChI=1S/C23H13F5N2O2S2/c24-16-4-1-14(2-5-16)22(21-29-11-12-33-21,34-18-8-6-17(25)7-9-18)15-3-10-20(30(31)32)19(13-15)23(26,27)28/h1-13H
InChIKeyPOJBSLLICQNWLJ-UHFFFAOYSA-N
MW508.49 g/mol
LogP7.43
Rot. Bonds6

About 2-[(4-fluorophenyl)-(4-fluorophenyl)sulfanyl-[4-nitro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole

2-[(4-fluorophenyl)-(4-fluorophenyl)sulfanyl-[4-nitro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole (PubChem CID 18457069) has the molecular formula C23H13F5N2O2S2 and a molecular weight of 508.49 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-(4-fluorophenyl)sulfanyl-[4-nitro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-fluorophenyl)-(4-fluorophenyl)sulfanyl-[4-nitro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole
PubChem CID18457069
Molecular FormulaC23H13F5N2O2S2
Molecular Weight508.49 g/mol
Exact Mass508.03
IUPAC Name2-[(4-fluorophenyl)-(4-fluorophenyl)sulfanyl-[4-nitro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(C(Sc2ccc(F)cc2)(c2ccc(F)cc2)c2nccs2)cc1C(F)(F)F
InChIInChI=1S/C23H13F5N2O2S2/c24-16-4-1-14(2-5-16)22(21-29-11-12-33-21,34-18-8-6-17(25)7-9-18)15-3-10-20(30(31)32)19(13-15)23(26,27)28/h1-13H
InChIKeyPOJBSLLICQNWLJ-UHFFFAOYSA-N
XLogP7.43
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 57.43
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-[bis(4-fluorophenyl)-[4-nitro-3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole
CID 18457077
(1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 126600627
2-hydroxy-2-(4-methylsulfanylphenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 20500896
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
2-[(2-fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1,3-thiazole
CID 58849427
2-[4-nitro-3-(trifluoromethyl)phenoxy]-3-pyrazin-2-ylpyrazine
CID 175080198
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
3-[4-nitro-3-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
CID 7019364
3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14064775
3-(4-fluorophenyl)sulfanyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 143036883
3-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]sulfanylbutanoic acid
CID 105355281
2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine
CID 64536993

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)-(4-fluorophenyl)sulfanyl-[4-nitro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole?
The IUPAC name of 2-[(4-fluorophenyl)-(4-fluorophenyl)sulfanyl-[4-nitro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole (CID 18457069) is 2-[(4-fluorophenyl)-(4-fluorophenyl)sulfanyl-[4-nitro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[(4-fluorophenyl)-(4-fluorophenyl)sulfanyl-[4-nitro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[(4-fluorophenyl)-(4-fluorophenyl)sulfanyl-[4-nitro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole is O=[N+]([O-])c1ccc(C(Sc2ccc(F)cc2)(c2ccc(F)cc2)c2nccs2)cc1C(F)(F)F.
What is the InChIKey of 2-[(4-fluorophenyl)-(4-fluorophenyl)sulfanyl-[4-nitro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole?
The InChIKey is POJBSLLICQNWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F5N2O2S2/c24-16-4-1-14(2-5-16)22(21-29-11-12-33-21,34-18-8-6-17(25)7-9-18)15-3-10-20(30(31)32)19(13-15)23(26,27)28/h1-13H.
What are the key properties of 2-[(4-fluorophenyl)-(4-fluorophenyl)sulfanyl-[4-nitro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole?
2-[(4-fluorophenyl)-(4-fluorophenyl)sulfanyl-[4-nitro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole has a molecular weight of 508.49 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)-(4-fluorophenyl)sulfanyl-[4-nitro-3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole is sourced from PubChem (CID 18457069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).