2,2,2-trifluoroethyl (E)-4-(1,3-benzothiazol-2-ylamino)-4-oxobut-2-enoate

Formula:C13H9N2O3F3S Mutagenic:none Tumorigenic:none Reproductive Effective:none 2,2,2-trifluoroethyl (E)-4-(1,3-benzothiazol-2-ylamino)-4-oxobut-2-enoate is a drug-like molecule.

MolName	2,2,2-trifluoroethyl (E)-4-(1,3-benzothiazol-2-ylamino)-4-oxobut-2-enoate
MolecularFormula	C13H9N2O3F3S
Smiles	O=C(/C=C/C(OCC(F)(F)F)=O)Nc1nc(cccc2)c2s1
InChI	InChI=1S/C13H9F3N2O3S/c14-13(15,16)7-21-11(20)6-5-10(19)18-12-17-8-3-1-2-4-9(8)22-12/h1-6H,7H2,(H,17,18,19)
InChIK	VFKAICQVNMJJFL-UHFFFAOYSA-N
TotalMolweight	330.285
Molweight	330.285
MonoisotopicMass	330.028597
CLogP	2.8645
CLogS	-3.88
H Acceptors	5
H Donors	1
TotalSurfaceArea	229.24
Relative PSA	0.34405
PolarSurfaceArea	96.53
Druglikeness	-13.452
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.63636
Fragments	1
Non HAtoms	22
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	6
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	9
Sp3Atoms	3
Symmetricatoms	2
Amides	1
Aromatic Nitrogens	1
StereoCon

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