5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzene-1,3-dicarboxylic acid

Formula:C22H12N2O5S Mutagenic:high Tumorigenic:high Reproductive Effective:none 5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzene-1,3-dicarboxylic acid is a drug-like molecule.

MolName	5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzene-1,3-dicarboxylic acid
MolecularFormula	C22H12N2O5S
Smiles	N#C/C(/c1nc(cccc2)c2s1)=C\c1ccc(-c2cc(C(O)=O)cc(C(O)=O)c2)o1
InChI	InChI=1S/C22H12N2O5S/c23-11-15(20-24-17-3-1-2-4-19(17)30-20)10-16-5-6-18(29-16)12-7-13(21(25)26)9-14(8-12)22(27)28/h1-10H,(H,25,26)(H,27,28)
InChIK	RWZROUGAIMYXDL-UHFFFAOYSA-N
TotalMolweight	416.412
Molweight	416.412
MonoisotopicMass	416.046693
CLogP	3.2489
CLogS	-5.379
H Acceptors	7
H Donors	2
TotalSurfaceArea	306.39
Relative PSA	0.3632
PolarSurfaceArea	152.66
Druglikeness	-1.8522
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.5
Fragments	1
Non HAtoms	30
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	20
Sp3Atoms	2
Symmetricatoms	5
Aromatic Nitrogens	1
AcidicOxygens	2
StereoCon

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