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

C26H21F5N2OS — CID 146335103

IUPAC2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[5-(4-methylcyclohexyl)-2-pyridinyl]-1,3-benzothiazole
SMILESCC1CCC(c2ccc(-c3ccc4nc(C(F)(F)Oc5cc(F)c(F)c(F)c5)sc4c3)nc2)CC1
InChIInChI=1S/C26H21F5N2OS/c1-14-2-4-15(5-3-14)17-7-8-21(32-13-17)16-6-9-22-23(10-16)35-25(33-22)26(30,31)34-18-11-19(27)24(29)20(28)12-18/h6-15H,2-5H2,1H3
InChIKeyCSJGIEWUUFEXAW-UHFFFAOYSA-N
MW504.52 g/mol
LogP8.20
Rot. Bonds5

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

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[5-(4-methylcyclohexyl)-2-pyridinyl]-1,3-benzothiazole (PubChem CID 146335103) has the molecular formula C26H21F5N2OS and a molecular weight of 504.52 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[5-(4-methylcyclohexyl)-2-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[5-(4-methylcyclohexyl)-2-pyridinyl]-1,3-benzothiazole
PubChem CID146335103
Molecular FormulaC26H21F5N2OS
Molecular Weight504.52 g/mol
Exact Mass504.13
IUPAC Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[5-(4-methylcyclohexyl)-2-pyridinyl]-1,3-benzothiazole
SMILESCC1CCC(c2ccc(-c3ccc4nc(C(F)(F)Oc5cc(F)c(F)c(F)c5)sc4c3)nc2)CC1
InChIInChI=1S/C26H21F5N2OS/c1-14-2-4-15(5-3-14)17-7-8-21(32-13-17)16-6-9-22-23(10-16)35-25(33-22)26(30,31)34-18-11-19(27)24(29)20(28)12-18/h6-15H,2-5H2,1H3
InChIKeyCSJGIEWUUFEXAW-UHFFFAOYSA-N
XLogP8.20
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[5-(4-methylcyclohexyl)-2-pyridinyl]-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-[5-(4-methylcyclohexyl)-2-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[5-(4-methylcyclohexyl)-2-pyridinyl]-1,3-benzothiazole (CID 146335103) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[5-(4-methylcyclohexyl)-2-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[5-(4-methylcyclohexyl)-2-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[5-(4-methylcyclohexyl)-2-pyridinyl]-1,3-benzothiazole is CC1CCC(c2ccc(-c3ccc4nc(C(F)(F)Oc5cc(F)c(F)c(F)c5)sc4c3)nc2)CC1.
What is the InChIKey of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[5-(4-methylcyclohexyl)-2-pyridinyl]-1,3-benzothiazole?
The InChIKey is CSJGIEWUUFEXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5N2OS/c1-14-2-4-15(5-3-14)17-7-8-21(32-13-17)16-6-9-22-23(10-16)35-25(33-22)26(30,31)34-18-11-19(27)24(29)20(28)12-18/h6-15H,2-5H2,1H3.
What are the key properties of 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[5-(4-methylcyclohexyl)-2-pyridinyl]-1,3-benzothiazole?
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[5-(4-methylcyclohexyl)-2-pyridinyl]-1,3-benzothiazole has a molecular weight of 504.52 g/mol, XLogP of 8.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[5-(4-methylcyclohexyl)-2-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 146335103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).