N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-nitroaniline
Formula:C20H13N5O4S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-nitroaniline is not a drug-like molecule.
| MolName | N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-nitroaniline |
| MolecularFormula | C20H13N5O4S2 |
| Smiles | [O-][N+](c(cc1)ccc1N/N=C\c(cc1)cc([N+]([O-])=O)c1Sc1nc(cccc2)c2s1)=O |
| InChI | InChI=1S/C20H13N5O4S2/c26-24(27)15-8-6-14(7-9-15)23-21-12-13-5-10-19(17(11-13)25(28)29)31-20-22-16-3-1-2-4-18(16)30-20/h1-12,23H |
| InChIK | MNLSRZBXHOWSPN-UHFFFAOYSA-N |
| TotalMolweight | 451.486 |
| Molweight | 451.486 |
| MonoisotopicMass | 451.040895 |
| CLogP | 5.3207 |
| CLogS | -6.691 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 323.13 |
| Relative PSA | 0.41045 |
| PolarSurfaceArea | 182.46 |
| Druglikeness | -2.82 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-nitroaniline | 2 - N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-4-nitroaniline
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