(E)-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide

Formula:C29H19N5OCl2S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide is not a drug-like molecule.

MolName	(E)-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
MolecularFormula	C29H19N5OCl2S
Smiles	N#C/C(/C(Nc1ncc(Cc(ccc(Cl)c2)c2Cl)s1)=O)=C\c1cn(-c2ccccc2)nc1-c1ccccc1
InChI	InChI=1S/C29H19Cl2N5OS/c30-23-12-11-20(26(31)15-23)14-25-17-33-29(38-25)34-28(37)21(16-32)13-22-18-36(24-9-5-2-6-10-24)35-27(22)19-7-3-1-4-8-19/h1-13,15,17-18H,14H2,(H,33,34,37)
InChIK	RUDMVHVALHDOJO-UHFFFAOYSA-N
TotalMolweight	556.476
Molweight	556.476
MonoisotopicMass	555.068734
CLogP	6.6427
CLogS	-8.309
H Acceptors	6
H Donors	1
TotalSurfaceArea	415.19
Relative PSA	0.2101
PolarSurfaceArea	111.84
Druglikeness	1.5734
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; limit! thiazol-2-ylamine
Shape Index	0.52632
Fragments	1
Non HAtoms	38
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	7
Rings Closures	5
Small Rings	5
Aromatic Rings	5
Aromatic Atoms	28
Sp3Atoms	1
Symmetricatoms	4
Amides	1
Aromatic Nitrogens	3
StereoCon

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1 - (E)-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide | 2 - (E)-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide

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