3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol

C15H8F3N3O4S — CID 68700782

IUPAC3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2csc(-c3cccnc3C(F)(F)F)n2)cc(O)c1O
InChIInChI=1S/C15H8F3N3O4S/c16-15(17,18)13-8(2-1-3-19-13)14-20-9(6-26-14)7-4-10(21(24)25)12(23)11(22)5-7/h1-6,22-23H
InChIKeyVZZSMJYGWBVDNI-UHFFFAOYSA-N
MW383.31 g/mol
LogP4.21
Rot. Bonds3

About 3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol

3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol (PubChem CID 68700782) has the molecular formula C15H8F3N3O4S and a molecular weight of 383.31 g/mol. Its IUPAC name is 3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol
PubChem CID68700782
Molecular FormulaC15H8F3N3O4S
Molecular Weight383.31 g/mol
Exact Mass383.02
IUPAC Name3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2csc(-c3cccnc3C(F)(F)F)n2)cc(O)c1O
InChIInChI=1S/C15H8F3N3O4S/c16-15(17,18)13-8(2-1-3-19-13)14-20-9(6-26-14)7-4-10(21(24)25)12(23)11(22)5-7/h1-6,22-23H
InChIKeyVZZSMJYGWBVDNI-UHFFFAOYSA-N
XLogP4.21
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol?
The IUPAC name of 3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol (CID 68700782) is 3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for 3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol?
The canonical SMILES for 3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol is O=[N+]([O-])c1cc(-c2csc(-c3cccnc3C(F)(F)F)n2)cc(O)c1O.
What is the InChIKey of 3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol?
The InChIKey is VZZSMJYGWBVDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O4S/c16-15(17,18)13-8(2-1-3-19-13)14-20-9(6-26-14)7-4-10(21(24)25)12(23)11(22)5-7/h1-6,22-23H.
What are the key properties of 3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol?
3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol has a molecular weight of 383.31 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 68700782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).