4-[2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazol-4-yl]benzene-1,2-diol

C17H13F3N2O2S — CID 142727013

IUPAC4-[2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2csc(NCc3ccccc3C(F)(F)F)n2)cc1O
InChIInChI=1S/C17H13F3N2O2S/c18-17(19,20)12-4-2-1-3-11(12)8-21-16-22-13(9-25-16)10-5-6-14(23)15(24)7-10/h1-7,9,23-24H,8H2,(H,21,22)
InChIKeyVOHSBXNTRXVMEE-UHFFFAOYSA-N
MW366.36 g/mol
LogP4.85
Rot. Bonds4

About 4-[2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazol-4-yl]benzene-1,2-diol

4-[2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazol-4-yl]benzene-1,2-diol (PubChem CID 142727013) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is 4-[2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazol-4-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazol-4-yl]benzene-1,2-diol
PubChem CID142727013
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Name4-[2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazol-4-yl]benzene-1,2-diol
SMILESOc1ccc(-c2csc(NCc3ccccc3C(F)(F)F)n2)cc1O
InChIInChI=1S/C17H13F3N2O2S/c18-17(19,20)12-4-2-1-3-11(12)8-21-16-22-13(9-25-16)10-5-6-14(23)15(24)7-10/h1-7,9,23-24H,8H2,(H,21,22)
InChIKeyVOHSBXNTRXVMEE-UHFFFAOYSA-N
XLogP4.85
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazol-4-yl]benzene-1,2-diol?
The IUPAC name of 4-[2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazol-4-yl]benzene-1,2-diol (CID 142727013) is 4-[2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazol-4-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazol-4-yl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazol-4-yl]benzene-1,2-diol is Oc1ccc(-c2csc(NCc3ccccc3C(F)(F)F)n2)cc1O.
What is the InChIKey of 4-[2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazol-4-yl]benzene-1,2-diol?
The InChIKey is VOHSBXNTRXVMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c18-17(19,20)12-4-2-1-3-11(12)8-21-16-22-13(9-25-16)10-5-6-14(23)15(24)7-10/h1-7,9,23-24H,8H2,(H,21,22).
What are the key properties of 4-[2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazol-4-yl]benzene-1,2-diol?
4-[2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazol-4-yl]benzene-1,2-diol has a molecular weight of 366.36 g/mol, XLogP of 4.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(trifluoromethyl)phenyl]methylamino]-1,3-thiazol-4-yl]benzene-1,2-diol is sourced from PubChem (CID 142727013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).