[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate

C21H16F5NO3S — CID 146335255

IUPAC[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate
SMILESO=C(Oc1ccc2nc(C(F)(F)Oc3cc(F)c(F)c(F)c3)sc2c1)C1CCCCC1
InChIInChI=1S/C21H16F5NO3S/c22-14-8-13(9-15(23)18(14)24)30-21(25,26)20-27-16-7-6-12(10-17(16)31-20)29-19(28)11-4-2-1-3-5-11/h6-11H,1-5H2
InChIKeyYXNKDVIHKQHDJW-UHFFFAOYSA-N
MW457.42 g/mol
LogP6.33
Rot. Bonds5

About [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate

[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate (PubChem CID 146335255) has the molecular formula C21H16F5NO3S and a molecular weight of 457.42 g/mol. Its IUPAC name is [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate
PubChem CID146335255
Molecular FormulaC21H16F5NO3S
Molecular Weight457.42 g/mol
Exact Mass457.08
IUPAC Name[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate
SMILESO=C(Oc1ccc2nc(C(F)(F)Oc3cc(F)c(F)c(F)c3)sc2c1)C1CCCCC1
InChIInChI=1S/C21H16F5NO3S/c22-14-8-13(9-15(23)18(14)24)30-21(25,26)20-27-16-7-6-12(10-17(16)31-20)29-19(28)11-4-2-1-3-5-11/h6-11H,1-5H2
InChIKeyYXNKDVIHKQHDJW-UHFFFAOYSA-N
XLogP6.33
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.42
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(E)-2-cyclohexylethenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
CID 146335258
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-phenyl-1,3-benzothiazole
CID 146335326
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole
CID 146335254
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 23534753
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole
CID 146335262
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 23534752
6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
CID 146335040
4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol
CID 146335120
6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
CID 146335481
(7-methoxynaphthalen-2-yl) cyclohexanecarboxylate
CID 60592496
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311

Frequently Asked Questions

What is the IUPAC name of [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate?
The IUPAC name of [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate (CID 146335255) is [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate.
What is the SMILES notation for [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate?
The canonical SMILES for [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate is O=C(Oc1ccc2nc(C(F)(F)Oc3cc(F)c(F)c(F)c3)sc2c1)C1CCCCC1.
What is the InChIKey of [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate?
The InChIKey is YXNKDVIHKQHDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5NO3S/c22-14-8-13(9-15(23)18(14)24)30-21(25,26)20-27-16-7-6-12(10-17(16)31-20)29-19(28)11-4-2-1-3-5-11/h6-11H,1-5H2.
What are the key properties of [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate?
[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate has a molecular weight of 457.42 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate is sourced from PubChem (CID 146335255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).