3-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
Formula:C24H16N5OClS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one is a drug-like molecule.
| MolName | 3-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one |
| MolecularFormula | C24H16N5OClS |
| Smiles | O=C(c(cccc1)c1NC1=S)N1/N=C\c1cn(-c2ccccc2)nc1-c(cc1)ccc1Cl |
| InChI | InChI=1S/C24H16ClN5OS/c25-18-12-10-16(11-13-18)22-17(15-29(28-22)19-6-2-1-3-7-19)14-26-30-23(31)20-8-4-5-9-21(20)27-24(30)32/h1-15H,(H,27,32) |
| InChIK | ZEMGYHSVFJCEMM-UHFFFAOYSA-N |
| TotalMolweight | 457.944 |
| Molweight | 457.944 |
| MonoisotopicMass | 457.076407 |
| CLogP | 4.3085 |
| CLogS | -6.431 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 339.4 |
| Relative PSA | 0.25162 |
| PolarSurfaceArea | 94.61 |
| Druglikeness | 4.2461 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 3-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one | 2 - 3-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
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