2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-propyl-1,3-benzothiazole

C17H12F5NOS — CID 146335034

IUPAC2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-propyl-1,3-benzothiazole
SMILESCCCc1ccc2nc(C(F)(F)Oc3cc(F)c(F)c(F)c3)sc2c1
InChIInChI=1S/C17H12F5NOS/c1-2-3-9-4-5-13-14(6-9)25-16(23-13)17(21,22)24-10-7-11(18)15(20)12(19)8-10/h4-8H,2-3H2,1H3
InChIKeyHBGIEFWOQLEVHO-UHFFFAOYSA-N
MW373.35 g/mol
LogP5.79
Rot. Bonds5

About 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-propyl-1,3-benzothiazole

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-propyl-1,3-benzothiazole (PubChem CID 146335034) has the molecular formula C17H12F5NOS and a molecular weight of 373.35 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-propyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-propyl-1,3-benzothiazole
PubChem CID146335034
Molecular FormulaC17H12F5NOS
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-propyl-1,3-benzothiazole
SMILESCCCc1ccc2nc(C(F)(F)Oc3cc(F)c(F)c(F)c3)sc2c1
InChIInChI=1S/C17H12F5NOS/c1-2-3-9-4-5-13-14(6-9)25-16(23-13)17(21,22)24-10-7-11(18)15(20)12(19)8-10/h4-8H,2-3H2,1H3
InChIKeyHBGIEFWOQLEVHO-UHFFFAOYSA-N
XLogP5.79
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.35
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-propyl-1,3-benzothiazole 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 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-propyl-1,3-benzothiazole?
The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-propyl-1,3-benzothiazole (CID 146335034) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-propyl-1,3-benzothiazole.
What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-propyl-1,3-benzothiazole?
The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-propyl-1,3-benzothiazole is CCCc1ccc2nc(C(F)(F)Oc3cc(F)c(F)c(F)c3)sc2c1.
What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-propyl-1,3-benzothiazole?
The InChIKey is HBGIEFWOQLEVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5NOS/c1-2-3-9-4-5-13-14(6-9)25-16(23-13)17(21,22)24-10-7-11(18)15(20)12(19)8-10/h4-8H,2-3H2,1H3.
What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-propyl-1,3-benzothiazole?
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-propyl-1,3-benzothiazole has a molecular weight of 373.35 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-propyl-1,3-benzothiazole is sourced from PubChem (CID 146335034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).