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

Formula:C23H19NO4F2S3 Mutagenic:low Tumorigenic:high Reproductive Effective:none 3-[2-[(E)-2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is not a drug-like molecule.

MolName	3-[2-[(E)-2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
MolecularFormula	C23H19NO4F2S3
Smiles	[O-]S(CCC[n+]1c(/C=C/c2ccc(-c(cc3)ccc3SC(F)F)o2)sc2c1cccc2)(=O)=O
InChI	InChI=1S/C23H19F2NO4S3/c24-23(25)31-18-10-6-16(7-11-18)20-12-8-17(30-20)9-13-22-26(14-3-15-33(27,28)29)19-4-1-2-5-21(19)32-22/h1-2,4-13,23H,3,14-15H2
InChIK	AKNIEPJVRCSWDQ-UHFFFAOYSA-N
TotalMolweight	507.601
Molweight	507.601
MonoisotopicMass	507.044425
CLogP	-0.053501
CLogS	-6.107
H Acceptors	5
TotalSurfaceArea	356.89
Relative PSA	0.27342
PolarSurfaceArea	136.14
Druglikeness	-13.222
Mutagenic	low
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	tert. immonium
Shape Index	0.57576
Fragments	1
Non HAtoms	33
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	9
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	20
Sp3Atoms	7
Symmetricatoms	4
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

Click to Load Molecule:

1 - 3-[2-[(E)-2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate | 2 - 3-[2-[(E)-2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Request More Details | 3-[2-[(E)-2-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments