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

C18H12F5NOS2 — CID 146335040

IUPAC6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
SMILESC=CCCSc1ccc2nc(C(F)(F)Oc3cc(F)c(F)c(F)c3)sc2c1
InChIInChI=1S/C18H12F5NOS2/c1-2-3-6-26-11-4-5-14-15(9-11)27-17(24-14)18(22,23)25-10-7-12(19)16(21)13(20)8-10/h2,4-5,7-9H,1,3,6H2
InChIKeyGIEVDWHRAPXQBM-UHFFFAOYSA-N
MW417.42 g/mol
LogP6.51
Rot. Bonds7

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

6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole (PubChem CID 146335040) has the molecular formula C18H12F5NOS2 and a molecular weight of 417.42 g/mol. Its IUPAC name is 6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
PubChem CID146335040
Molecular FormulaC18H12F5NOS2
Molecular Weight417.42 g/mol
Exact Mass417.03
IUPAC Name6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
SMILESC=CCCSc1ccc2nc(C(F)(F)Oc3cc(F)c(F)c(F)c3)sc2c1
InChIInChI=1S/C18H12F5NOS2/c1-2-3-6-26-11-4-5-14-15(9-11)27-17(24-14)18(22,23)25-10-7-12(19)16(21)13(20)8-10/h2,4-5,7-9H,1,3,6H2
InChIKeyGIEVDWHRAPXQBM-UHFFFAOYSA-N
XLogP6.51
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 56.51
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'}

Analyze 6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-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

Related Compounds

6-(4-but-3-enylsulfanylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole
CID 146335481
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-phenyl-1,3-benzothiazole
CID 146335326
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-6-[(E)-2-phenylethenyl]-1,3-benzothiazole
CID 146335262
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-[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
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]-1,3-benzothiazol-6-yl] cyclohexanecarboxylate
CID 146335255
2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-6-(1-iodopropyl)-1,3-benzothiazole
CID 146335248
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-6-methyl-1,3-benzothiazole
CID 146335503

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole?
The IUPAC name of 6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole (CID 146335040) is 6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole.
What is the SMILES notation for 6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole?
The canonical SMILES for 6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole is C=CCCSc1ccc2nc(C(F)(F)Oc3cc(F)c(F)c(F)c3)sc2c1.
What is the InChIKey of 6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole?
The InChIKey is GIEVDWHRAPXQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5NOS2/c1-2-3-6-26-11-4-5-14-15(9-11)27-17(24-14)18(22,23)25-10-7-12(19)16(21)13(20)8-10/h2,4-5,7-9H,1,3,6H2.
What are the key properties of 6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole?
6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole has a molecular weight of 417.42 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enylsulfanyl-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazole is sourced from PubChem (CID 146335040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).