5-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole

C18H13F3N2O4S2 — CID 134092917

IUPAC5-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(-c2cnc(CS(=O)(=O)Cc3cccc(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C18H13F3N2O4S2/c19-18(20,21)14-3-1-2-12(8-14)10-29(26,27)11-17-22-9-16(28-17)13-4-6-15(7-5-13)23(24)25/h1-9H,10-11H2
InChIKeyNJMGUVQZWZQMLK-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.85
Rot. Bonds6

About 5-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole

5-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole (PubChem CID 134092917) has the molecular formula C18H13F3N2O4S2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name5-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole
PubChem CID134092917
Molecular FormulaC18H13F3N2O4S2
Molecular Weight442.44 g/mol
Exact Mass442.03
IUPAC Name5-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(-c2cnc(CS(=O)(=O)Cc3cccc(C(F)(F)F)c3)s2)cc1
InChIInChI=1S/C18H13F3N2O4S2/c19-18(20,21)14-3-1-2-12(8-14)10-29(26,27)11-17-22-9-16(28-17)13-4-6-15(7-5-13)23(24)25/h1-9H,10-11H2
InChIKeyNJMGUVQZWZQMLK-UHFFFAOYSA-N
XLogP4.85
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole?
The IUPAC name of 5-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole (CID 134092917) is 5-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole.
What is the SMILES notation for 5-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole?
The canonical SMILES for 5-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole is O=[N+]([O-])c1ccc(-c2cnc(CS(=O)(=O)Cc3cccc(C(F)(F)F)c3)s2)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole?
The InChIKey is NJMGUVQZWZQMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4S2/c19-18(20,21)14-3-1-2-12(8-14)10-29(26,27)11-17-22-9-16(28-17)13-4-6-15(7-5-13)23(24)25/h1-9H,10-11H2.
What are the key properties of 5-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole?
5-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole has a molecular weight of 442.44 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole is sourced from PubChem (CID 134092917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).