Chemical : (2-tritylaminothiazol-4-yl)glyoxylic acid
Casrn : 68363-44-0 |
MolName : (2-tritylaminothiazol-4-yl)glyoxylic acid |
MolecularFormula : C24H18N2O3S |
Smiles : OC(C(c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)=O)=O |
InChI : InChI=1S/C24H18N2O3S/c27-21(22(28)29)20-16-30-23(25-20)26-24(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,(H,25,26)(H,28,29) |
InChIK : ALTFIMDUFNNVBD-UHFFFAOYSA-N |
CanonicalSyTyLFy : aa45ad216003bff4 |
TotalMolweight : 414.484 |
Molweight : 414.484 |
MonoisotopicMass : 414.103813 |
CLogP : 3.4911 |
CLogS : -4.573 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 310.96 |
Relative PSA : 0.2636 |
PolarSurfaceArea : 107.53 |
Druglikeness : -4.4026 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : limit! thiazol-2-ylamine |
Shape Index : 0.4 |
Molecula Flexibility : 0.45882 |
Molecular Complexity : 0.73618 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 23 |
Sp3Atoms : 2 |
Symmetricatoms : 14 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |