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

C24H16F5NOS2 — CID 146335481

IUPAC6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
SMILESC=CCCSc1ccc(-c2ccc3nc(C(F)(F)Oc4cc(F)c(F)c(F)c4)sc3c2)cc1
InChIInChI=1S/C24H16F5NOS2/c1-2-3-10-32-17-7-4-14(5-8-17)15-6-9-20-21(11-15)33-23(30-20)24(28,29)31-16-12-18(25)22(27)19(26)13-16/h2,4-9,11-13H,1,3,10H2
InChIKeyFMLPJDZDNJLFPD-UHFFFAOYSA-N
MW493.52 g/mol
LogP8.18
Rot. Bonds8

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

6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole (PubChem CID 146335481) has the molecular formula C24H16F5NOS2 and a molecular weight of 493.52 g/mol. Its IUPAC name is 6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
PubChem CID146335481
Molecular FormulaC24H16F5NOS2
Molecular Weight493.52 g/mol
Exact Mass493.06
IUPAC Name6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
SMILESC=CCCSc1ccc(-c2ccc3nc(C(F)(F)Oc4cc(F)c(F)c(F)c4)sc3c2)cc1
InChIInChI=1S/C24H16F5NOS2/c1-2-3-10-32-17-7-4-14(5-8-17)15-6-9-20-21(11-15)33-23(30-20)24(28,29)31-16-12-18(25)22(27)19(26)13-16/h2,4-9,11-13H,1,3,10H2
InChIKeyFMLPJDZDNJLFPD-UHFFFAOYSA-N
XLogP8.18
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
CID 146335040
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-phenyl-1,3-benzothiazole
CID 146335326
6-(4-but-3-enylphenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-benzothiazole
CID 146335315
4-[4-[2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]benzenethiol
CID 146335120
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole
CID 146335262
6-but-3-enyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-1,3-benzothiazole
CID 146335240
6-but-3-enyl-2-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidin-5-yl]-1,3-benzothiazole
CID 146335243
6-[(E)-2-cyclohexylethenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
CID 146335258
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[2-(4-propylcyclohexyl)ethyl]-1,3-benzothiazole
CID 146335254
[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate
CID 146335255
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-[(2,6-difluoro-4-methylphenyl)-difluoromethoxy]-2-fluorophenyl]-2-(3,4,5-trifluorophenyl)-1,3-benzothiazole
CID 146335320

Frequently Asked Questions

What is the IUPAC name of 6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole?
The IUPAC name of 6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole (CID 146335481) is 6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole.
What is the SMILES notation for 6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole?
The canonical SMILES for 6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole is C=CCCSc1ccc(-c2ccc3nc(C(F)(F)Oc4cc(F)c(F)c(F)c4)sc3c2)cc1.
What is the InChIKey of 6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole?
The InChIKey is FMLPJDZDNJLFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F5NOS2/c1-2-3-10-32-17-7-4-14(5-8-17)15-6-9-20-21(11-15)33-23(30-20)24(28,29)31-16-12-18(25)22(27)19(26)13-16/h2,4-9,11-13H,1,3,10H2.
What are the key properties of 6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole?
6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole has a molecular weight of 493.52 g/mol, XLogP of 8.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole is sourced from PubChem (CID 146335481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).