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

C24H15F6NOS — CID 146335240

IUPAC6-but-3-enyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-benzothiazole
SMILESC=CCCc1ccc2nc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)sc2c1
InChIInChI=1S/C24H15F6NOS/c1-2-3-4-13-5-8-20-21(9-13)33-23(31-20)14-6-7-16(17(25)10-14)24(29,30)32-15-11-18(26)22(28)19(27)12-15/h2,5-12H,1,3-4H2
InChIKeyKCJZXWDRPHQPOG-UHFFFAOYSA-N
MW479.45 g/mol
LogP7.77
Rot. Bonds7

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

6-but-3-enyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-benzothiazole (PubChem CID 146335240) has the molecular formula C24H15F6NOS and a molecular weight of 479.45 g/mol. Its IUPAC name is 6-but-3-enyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-but-3-enyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-benzothiazole
PubChem CID146335240
Molecular FormulaC24H15F6NOS
Molecular Weight479.45 g/mol
Exact Mass479.08
IUPAC Name6-but-3-enyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-benzothiazole
SMILESC=CCCc1ccc2nc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)sc2c1
InChIInChI=1S/C24H15F6NOS/c1-2-3-4-13-5-8-20-21(9-13)33-23(31-20)14-6-7-16(17(25)10-14)24(29,30)32-15-11-18(26)22(28)19(27)12-15/h2,5-12H,1,3-4H2
InChIKeyKCJZXWDRPHQPOG-UHFFFAOYSA-N
XLogP7.77
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-but-3-enylphenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-benzothiazole
CID 146335315
6-but-3-enyl-2-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidin-5-yl]-1,3-benzothiazole
CID 146335243
5-[[4-[4-[2-(4-but-3-enylphenyl)ethynyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 129037337
5-[[4-(4-but-3-enyl-2-fluorophenyl)-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene
CID 129037454
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-6-methyl-1,3-benzothiazole
CID 146335503
6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
CID 146335481
5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037388
1-(4-but-3-enylphenyl)-4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2,3-difluorobenzene
CID 118592670
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-6-(4-ethenylcyclohexyl)-1,3-benzothiazole
CID 146335543
6-[4-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole
CID 146335320
6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
CID 146335040
2-[4-[6-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5,7-difluoronaphthalen-2-yl]-3-fluorophenyl]-6-methyl-1,3-benzothiazole
CID 146335457

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-benzothiazole?
The IUPAC name of 6-but-3-enyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-benzothiazole (CID 146335240) is 6-but-3-enyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-benzothiazole.
What is the SMILES notation for 6-but-3-enyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-benzothiazole?
The canonical SMILES for 6-but-3-enyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-benzothiazole is C=CCCc1ccc2nc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)sc2c1.
What is the InChIKey of 6-but-3-enyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-benzothiazole?
The InChIKey is KCJZXWDRPHQPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F6NOS/c1-2-3-4-13-5-8-20-21(9-13)33-23(31-20)14-6-7-16(17(25)10-14)24(29,30)32-15-11-18(26)22(28)19(27)12-15/h2,5-12H,1,3-4H2.
What are the key properties of 6-but-3-enyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-benzothiazole?
6-but-3-enyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-benzothiazole has a molecular weight of 479.45 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-benzothiazole is sourced from PubChem (CID 146335240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).