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

C18H13F3N2O4S2 — CID 2742504

IUPAC4-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(-c2csc(CS(=O)(=O)Cc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H13F3N2O4S2/c19-18(20,21)14-3-1-2-12(8-14)10-29(26,27)11-17-22-16(9-28-17)13-4-6-15(7-5-13)23(24)25/h1-9H,10-11H2
InChIKeyJOVAXDZBFHQPNF-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.85
Rot. Bonds6

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

4-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole (PubChem CID 2742504) has the molecular formula C18H13F3N2O4S2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole
PubChem CID2742504
Molecular FormulaC18H13F3N2O4S2
Molecular Weight442.44 g/mol
Exact Mass442.03
IUPAC Name4-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(-c2csc(CS(=O)(=O)Cc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C18H13F3N2O4S2/c19-18(20,21)14-3-1-2-12(8-14)10-29(26,27)11-17-22-16(9-28-17)13-4-6-15(7-5-13)23(24)25/h1-9H,10-11H2
InChIKeyJOVAXDZBFHQPNF-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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Related Compounds

5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478469
4-(4-chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole
CID 159061814
N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 4550670
4-(4-nitrophenyl)-N-[3-(trifluoromethyl)anilino]-1,3-thiazole-2-carboximidoyl cyanide
CID 5114695
1-(4-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 1070571
N-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide
CID 159715925
4-[2-[[(4-nitrophenyl)methylamino]methyl]-1,3-thiazol-4-yl]phenol
CID 174450675
5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxamide
CID 157277638
2-[(3-methylphenyl)methyl]-4-[5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole
CID 159715926
2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole
CID 86025063
carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156795672
4-(4-nitrophenyl)-2-(piperazin-1-ylmethyl)-1,3-thiazole
CID 63332999

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole?
The IUPAC name of 4-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole (CID 2742504) is 4-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole.
What is the SMILES notation for 4-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole?
The canonical SMILES for 4-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole is O=[N+]([O-])c1ccc(-c2csc(CS(=O)(=O)Cc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole?
The InChIKey is JOVAXDZBFHQPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4S2/c19-18(20,21)14-3-1-2-12(8-14)10-29(26,27)11-17-22-16(9-28-17)13-4-6-15(7-5-13)23(24)25/h1-9H,10-11H2.
What are the key properties of 4-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole?
4-(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 4-(4-nitrophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazole is sourced from PubChem (CID 2742504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).