5-(2-bromo-3,3,3-trifluoropropoxy)-2-methylthieno[2,3-e][1,3]benzothiazole

C13H9BrF3NOS2 — CID 64758097

IUPAC5-(2-bromo-3,3,3-trifluoropropoxy)-2-methylthieno[2,3-e][1,3]benzothiazole
SMILESCc1nc2c(cc(OCC(Br)C(F)(F)F)c3ccsc32)s1
InChIInChI=1S/C13H9BrF3NOS2/c1-6-18-11-9(21-6)4-8(7-2-3-20-12(7)11)19-5-10(14)13(15,16)17/h2-4,10H,5H2,1H3
InChIKeyAJWIZIQWWUMTLN-UHFFFAOYSA-N
MW396.25 g/mol
LogP5.52
Rot. Bonds3

About 5-(2-bromo-3,3,3-trifluoropropoxy)-2-methylthieno[2,3-e][1,3]benzothiazole

5-(2-bromo-3,3,3-trifluoropropoxy)-2-methylthieno[2,3-e][1,3]benzothiazole (PubChem CID 64758097) has the molecular formula C13H9BrF3NOS2 and a molecular weight of 396.25 g/mol. Its IUPAC name is 5-(2-bromo-3,3,3-trifluoropropoxy)-2-methylthieno[2,3-e][1,3]benzothiazole.

Molecular Properties

Compound Name5-(2-bromo-3,3,3-trifluoropropoxy)-2-methylthieno[2,3-e][1,3]benzothiazole
PubChem CID64758097
Molecular FormulaC13H9BrF3NOS2
Molecular Weight396.25 g/mol
Exact Mass394.93
IUPAC Name5-(2-bromo-3,3,3-trifluoropropoxy)-2-methylthieno[2,3-e][1,3]benzothiazole
SMILESCc1nc2c(cc(OCC(Br)C(F)(F)F)c3ccsc32)s1
InChIInChI=1S/C13H9BrF3NOS2/c1-6-18-11-9(21-6)4-8(7-2-3-20-12(7)11)19-5-10(14)13(15,16)17/h2-4,10H,5H2,1H3
InChIKeyAJWIZIQWWUMTLN-UHFFFAOYSA-N
XLogP5.52
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.25
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-3,3,3-trifluoropropoxy)-2-methylthieno[2,3-e][1,3]benzothiazole?
The IUPAC name of 5-(2-bromo-3,3,3-trifluoropropoxy)-2-methylthieno[2,3-e][1,3]benzothiazole (CID 64758097) is 5-(2-bromo-3,3,3-trifluoropropoxy)-2-methylthieno[2,3-e][1,3]benzothiazole.
What is the SMILES notation for 5-(2-bromo-3,3,3-trifluoropropoxy)-2-methylthieno[2,3-e][1,3]benzothiazole?
The canonical SMILES for 5-(2-bromo-3,3,3-trifluoropropoxy)-2-methylthieno[2,3-e][1,3]benzothiazole is Cc1nc2c(cc(OCC(Br)C(F)(F)F)c3ccsc32)s1.
What is the InChIKey of 5-(2-bromo-3,3,3-trifluoropropoxy)-2-methylthieno[2,3-e][1,3]benzothiazole?
The InChIKey is AJWIZIQWWUMTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NOS2/c1-6-18-11-9(21-6)4-8(7-2-3-20-12(7)11)19-5-10(14)13(15,16)17/h2-4,10H,5H2,1H3.
What are the key properties of 5-(2-bromo-3,3,3-trifluoropropoxy)-2-methylthieno[2,3-e][1,3]benzothiazole?
5-(2-bromo-3,3,3-trifluoropropoxy)-2-methylthieno[2,3-e][1,3]benzothiazole has a molecular weight of 396.25 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-3,3,3-trifluoropropoxy)-2-methylthieno[2,3-e][1,3]benzothiazole is sourced from PubChem (CID 64758097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).