2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole

C13H7F3N4O2S4 — CID 2746764

IUPAC2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cnc(Sc2nnc(SCc3cccc(C(F)(F)F)c3)s2)s1
InChIInChI=1S/C13H7F3N4O2S4/c14-13(15,16)8-3-1-2-7(4-8)6-23-11-18-19-12(26-11)25-10-17-5-9(24-10)20(21)22/h1-5H,6H2
InChIKeyFFQIBLAKXTYYDX-UHFFFAOYSA-N
MW436.49 g/mol
LogP5.37
Rot. Bonds6

About 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole

2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 2746764) has the molecular formula C13H7F3N4O2S4 and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole
PubChem CID2746764
Molecular FormulaC13H7F3N4O2S4
Molecular Weight436.49 g/mol
Exact Mass435.94
IUPAC Name2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1cnc(Sc2nnc(SCc3cccc(C(F)(F)F)c3)s2)s1
InChIInChI=1S/C13H7F3N4O2S4/c14-13(15,16)8-3-1-2-7(4-8)6-23-11-18-19-12(26-11)25-10-17-5-9(24-10)20(21)22/h1-5H,6H2
InChIKeyFFQIBLAKXTYYDX-UHFFFAOYSA-N
XLogP5.37
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 5244754
2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
CID 18707534
N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 16576651
N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]hydroxylamine
CID 170454170
5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 2777478
4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid
CID 79139166
4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957610
2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 40827646
N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]formamide
CID 22132867
2-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
CID 140985458
1,3-dinitro-2-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 22950728
5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 1490765

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole (CID 2746764) is 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole is O=[N+]([O-])c1cnc(Sc2nnc(SCc3cccc(C(F)(F)F)c3)s2)s1.
What is the InChIKey of 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is FFQIBLAKXTYYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N4O2S4/c14-13(15,16)8-3-1-2-7(4-8)6-23-11-18-19-12(26-11)25-10-17-5-9(24-10)20(21)22/h1-5H,6H2.
What are the key properties of 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole?
2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 436.49 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 2746764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).