2-[2-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
Formula:C19H13N3O4S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[2-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C19H13N3O4S3 |
| Smiles | OC(COc1c(/C=C(/C(N2Nc3nc(cccc4)c4s3)=O)\SC2=S)cccc1)=O |
| InChI | InChI=1S/C19H13N3O4S3/c23-16(24)10-26-13-7-3-1-5-11(13)9-15-17(25)22(19(27)29-15)21-18-20-12-6-2-4-8-14(12)28-18/h1-9H,10H2,(H,20,21)(H,23,24) |
| InChIK | PBRFNWKICLXRPY-UHFFFAOYSA-N |
| TotalMolweight | 443.527 |
| Molweight | 443.527 |
| MonoisotopicMass | 443.006817 |
| CLogP | 2.8025 |
| CLogS | -4.872 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 311.1 |
| Relative PSA | 0.45326 |
| PolarSurfaceArea | 177.39 |
| Druglikeness | 3.7263 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid | 2 - 2-[2-[(Z)-[3-(1,3-benzothiazol-2-ylamino)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
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