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N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide

Formula:C25H21N6OCl2F3S Mutagenic:high Tumorigenic:high Reproductive Effective:high N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide is not a drug-like molecule.
MolNameN-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-2-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
MolecularFormulaC25H21N6OCl2F3S
SmilesO=C(c1csc(-n2nc(C(F)(F)F)cc2-c2ccccc2)n1)N/N=C\c(cc1)ccc1N(CCCl)CCCl
InChIInChI=1S/C25H21Cl2F3N6OS/c26-10-12-35(13-11-27)19-8-6-17(7-9-19)15-31-33-23(37)20-16-38-24(32-20)36-21(18-4-2-1-3-5-18)14-22(34-36)25(28,29)30/h1-9,14-16H,10-13H2,(H,33,37)
InChIKWUDAHPBLWKMPNB-UHFFFAOYSA-N
TotalMolweight581.449
Molweight581.449
MonoisotopicMass580.082667
CLogP5.9209
CLogS-6.42
H Acceptors7
H Donors1
TotalSurfaceArea414.81
Relative PSA0.21391
PolarSurfaceArea103.65
Druglikeness-2.0093
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritantnone
Nasty Functionsacyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.55263
Fragments1
Non HAtoms38
NonCHAtoms13
Electronegative Atoms13
Rotatable Bond11
Rings Closures4
Small Rings4
Aromatic Rings4
Aromatic Atoms22
Sp3Atoms5
Symmetricatoms9
Amines1
Aromatic Amines1
Aromatic Nitrogens3
BasicNitrogens1
StereoCon

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