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(14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

Formula:C27H17N3O4ClIS Mutagenic:none Tumorigenic:none Reproductive Effective:high (14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is not a drug-like molecule.
MolName(14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
MolecularFormulaC27H17N3O4ClIS
Smiles[O-][N+](c1cc(/C=C2/SC3=NC(c4c(CC5)cccc4)=C5C(c(cc4)ccc4Cl)N3C2=O)cc(I)c1O)=O
InChIInChI=1S/C27H17ClIN3O4S/c28-17-8-5-16(6-9-17)24-19-10-7-15-3-1-2-4-18(15)23(19)30-27-31(24)26(34)22(37-27)13-14-11-20(29)25(33)21(12-14)32(35)36/h1-6,8-9,11-13,24,33H,7,10H2/t24-/m1/s1
InChIKFJAOQJFKTPFRKC-XMMPIXPASA-N
TotalMolweight641.868
Molweight641.868
MonoisotopicMass640.967302
CLogP5.5832
CLogS-8.022
H Acceptors7
H Donors1
TotalSurfaceArea380.16
Relative PSA0.2344
PolarSurfaceArea124.02
Druglikeness-1.469
Mutagenicnone
Tumorigenicnone
Reproductive Effectivehigh
Irritantnone
Nasty Functionsaromatic nitro
Shape Index0.40541
Fragments1
Non HAtoms37
NonCHAtoms10
Electronegative Atoms10
StereoCenters1
Rotatable Bond3
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms6
Symmetricatoms2
Amides1
AcidicOxygens1
StereoConracemate

Request More Details | (14E)-11-(4-chlorophenyl)-14-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one


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