2-[2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium

C21H16F2NOS2+ — CID 3382222

IUPAC2-[2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESC[n+]1c(C=Cc2ccc(-c3ccc(SC(F)F)cc3)o2)sc2ccccc21
InChIInChI=1S/C21H16F2NOS2/c1-24-17-4-2-3-5-19(17)27-20(24)13-9-15-8-12-18(25-15)14-6-10-16(11-7-14)26-21(22)23/h2-13,21H,1H3/q+1
InChIKeyBESGYAROEJWFPY-UHFFFAOYSA-N
MW400.50 g/mol
LogP6.47
Rot. Bonds5

About 2-[2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium

2-[2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium (PubChem CID 3382222) has the molecular formula C21H16F2NOS2+ and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-[2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium
PubChem CID3382222
Molecular FormulaC21H16F2NOS2+
Molecular Weight400.50 g/mol
Exact Mass400.06
IUPAC Name2-[2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium
SMILESC[n+]1c(C=Cc2ccc(-c3ccc(SC(F)F)cc3)o2)sc2ccccc21
InChIInChI=1S/C21H16F2NOS2/c1-24-17-4-2-3-5-19(17)27-20(24)13-9-15-8-12-18(25-15)14-6-10-16(11-7-14)26-21(22)23/h2-13,21H,1H3/q+1
InChIKeyBESGYAROEJWFPY-UHFFFAOYSA-N
XLogP6.47
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium 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-[2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-[2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium (CID 3382222) is 2-[2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-[2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-[2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium is C[n+]1c(C=Cc2ccc(-c3ccc(SC(F)F)cc3)o2)sc2ccccc21.
What is the InChIKey of 2-[2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
The InChIKey is BESGYAROEJWFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2NOS2/c1-24-17-4-2-3-5-19(17)27-20(24)13-9-15-8-12-18(25-15)14-6-10-16(11-7-14)26-21(22)23/h2-13,21H,1H3/q+1.
What are the key properties of 2-[2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium?
2-[2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium has a molecular weight of 400.50 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-3-methyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 3382222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).