3,3,3-trifluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropan-1-amine

C13H11F3N2OS2 — CID 43752863

IUPAC3,3,3-trifluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropan-1-amine
SMILESCc1nc2c(cc(OC(CN)C(F)(F)F)c3ccsc32)s1
InChIInChI=1S/C13H11F3N2OS2/c1-6-18-11-9(21-6)4-8(7-2-3-20-12(7)11)19-10(5-17)13(14,15)16/h2-4,10H,5,17H2,1H3
InChIKeyCIZGTLBQIAMSDB-UHFFFAOYSA-N
MW332.37 g/mol
LogP4.09
Rot. Bonds3

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

3,3,3-trifluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropan-1-amine (PubChem CID 43752863) has the molecular formula C13H11F3N2OS2 and a molecular weight of 332.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropan-1-amine
PubChem CID43752863
Molecular FormulaC13H11F3N2OS2
Molecular Weight332.37 g/mol
Exact Mass332.03
IUPAC Name3,3,3-trifluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropan-1-amine
SMILESCc1nc2c(cc(OC(CN)C(F)(F)F)c3ccsc32)s1
InChIInChI=1S/C13H11F3N2OS2/c1-6-18-11-9(21-6)4-8(7-2-3-20-12(7)11)19-10(5-17)13(14,15)16/h2-4,10H,5,17H2,1H3
InChIKeyCIZGTLBQIAMSDB-UHFFFAOYSA-N
XLogP4.09
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropan-1-amine?
The IUPAC name of 3,3,3-trifluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropan-1-amine (CID 43752863) is 3,3,3-trifluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropan-1-amine is Cc1nc2c(cc(OC(CN)C(F)(F)F)c3ccsc32)s1.
What is the InChIKey of 3,3,3-trifluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropan-1-amine?
The InChIKey is CIZGTLBQIAMSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2OS2/c1-6-18-11-9(21-6)4-8(7-2-3-20-12(7)11)19-10(5-17)13(14,15)16/h2-4,10H,5,17H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropan-1-amine?
3,3,3-trifluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropan-1-amine has a molecular weight of 332.37 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(2-methylthieno[2,3-e][1,3]benzothiazol-5-yl)oxypropan-1-amine is sourced from PubChem (CID 43752863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).