5-[2-[6-methyl-2-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-3-nitrobenzene-1,2-diol

C22H14F3N3O4S — CID 68699356

About 5-[2-[6-methyl-2-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-3-nitrobenzene-1,2-diol

5-[2-[6-methyl-2-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-3-nitrobenzene-1,2-diol (PubChem CID 68699356) has the molecular formula C22H14F3N3O4S and a molecular weight of 473.43 g/mol. Its IUPAC name is 5-[2-[6-methyl-2-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-3-nitrobenzene-1,2-diol.

Molecular Properties

• Compound Name: 5-[2-[6-methyl-2-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-3-nitrobenzene-1,2-diol
• PubChem CID: 68699356
• Molecular Formula: C22H14F3N3O4S
• Molecular Weight: 473.43 g/mol
• Exact Mass: 473.07
• IUPAC Name: 5-[2-[6-methyl-2-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-3-nitrobenzene-1,2-diol
• SMILES: Cc1cc(C(F)(F)F)c(-c2nc(-c3cc(O)c(O)c([N+](=O)[O-])c3)cs2)c(-c2ccccc2)n1
• InChI: InChI=1S/C22H14F3N3O4S/c1-11-7-14(22(23,24)25)18(19(26-11)12-5-3-2-4-6-12)21-27-15(10-33-21)13-8-16(28(31)32)20(30)17(29)9-13/h2-10,29-30H,1H3
• InChIKey: NRIWFZYSWDEGNW-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 109.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.43
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-methyl-2-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-3-nitrobenzene-1,2-diol?

The IUPAC name of 5-[2-[6-methyl-2-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-3-nitrobenzene-1,2-diol (CID 68699356) is 5-[2-[6-methyl-2-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-3-nitrobenzene-1,2-diol.

What is the SMILES notation for 5-[2-[6-methyl-2-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-3-nitrobenzene-1,2-diol?

The canonical SMILES for 5-[2-[6-methyl-2-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-3-nitrobenzene-1,2-diol is Cc1cc(C(F)(F)F)c(-c2nc(-c3cc(O)c(O)c([N+](=O)[O-])c3)cs2)c(-c2ccccc2)n1.

What is the InChIKey of 5-[2-[6-methyl-2-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-3-nitrobenzene-1,2-diol?

The InChIKey is NRIWFZYSWDEGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O4S/c1-11-7-14(22(23,24)25)18(19(26-11)12-5-3-2-4-6-12)21-27-15(10-33-21)13-8-16(28(31)32)20(30)17(29)9-13/h2-10,29-30H,1H3.

What are the key properties of 5-[2-[6-methyl-2-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-3-nitrobenzene-1,2-diol?

5-[2-[6-methyl-2-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-3-nitrobenzene-1,2-diol has a molecular weight of 473.43 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[6-methyl-2-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 68699356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).