trifluoro-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]boranuide

C11H8BF3NOS2- — CID 63703101

IUPACtrifluoro-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]boranuide
SMILESCc1nc2c(cc(OC[B-](F)(F)F)c3ccsc32)s1
InChIInChI=1S/C11H8BF3NOS2/c1-6-16-10-9(19-6)4-8(17-5-12(13,14)15)7-2-3-18-11(7)10/h2-4H,5H2,1H3/q-1
InChIKeyDZJVBLWSKWZFQC-UHFFFAOYSA-N
MW302.13 g/mol
LogP4.58
Rot. Bonds3

About trifluoro-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]boranuide

trifluoro-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]boranuide (PubChem CID 63703101) has the molecular formula C11H8BF3NOS2- and a molecular weight of 302.13 g/mol. Its IUPAC name is trifluoro-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]boranuide
PubChem CID63703101
Molecular FormulaC11H8BF3NOS2-
Molecular Weight302.13 g/mol
Exact Mass302.01
IUPAC Nametrifluoro-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]boranuide
SMILESCc1nc2c(cc(OC[B-](F)(F)F)c3ccsc32)s1
InChIInChI=1S/C11H8BF3NOS2/c1-6-16-10-9(19-6)4-8(17-5-12(13,14)15)7-2-3-18-11(7)10/h2-4H,5H2,1H3/q-1
InChIKeyDZJVBLWSKWZFQC-UHFFFAOYSA-N
XLogP4.58
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze trifluoro-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trifluoro-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]boranuide?
The IUPAC name of trifluoro-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]boranuide (CID 63703101) is trifluoro-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]boranuide.
What is the SMILES notation for trifluoro-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]boranuide?
The canonical SMILES for trifluoro-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]boranuide is Cc1nc2c(cc(OC[B-](F)(F)F)c3ccsc32)s1.
What is the InChIKey of trifluoro-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]boranuide?
The InChIKey is DZJVBLWSKWZFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BF3NOS2/c1-6-16-10-9(19-6)4-8(17-5-12(13,14)15)7-2-3-18-11(7)10/h2-4H,5H2,1H3/q-1.
What are the key properties of trifluoro-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]boranuide?
trifluoro-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]boranuide has a molecular weight of 302.13 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxymethyl]boranuide is sourced from PubChem (CID 63703101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).